4-thiazoleacetic acid, 2,2'-(carboxyldiimino)bis(alpha-(methoxyimino)-, dimethyl ester, (z,z)- (C15H16N6O7S2)

Structural Information

Molecular Formula

SMILES

COC(=O)/C(=N\OC)/C1=CSC(=N1)NC(=O)NC2=NC(=CS2)/C(=N/OC)/C(=O)OC

InChI

InChI=1S/C15H16N6O7S2/c1-25-11(22)9(20-27-3)7-5-29-14(16-7)18-13(24)19-15-17-8(6-30-15)10(21-28-4)12(23)26-2/h5-6H,1-4H3,(H2,16,17,18,19,24)/b20-9-,21-10-

InChIKey

ODMJIQJYAXNIBW-UPVMUGGESA-N

Compound name

methyl (2Z)-2-methoxyimino-2-[2-[[4-[(Z)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-1,3-thiazol-2-yl]carbamoylamino]-1,3-thiazol-4-yl]acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.059476	202.0
[M+Na]+	479.041418	206.1
[M-H]-	455.044924	209.5
[M+NH4]+	474.086023	211.6
[M+K]+	495.015358	205.8
[M+H-H2O]+	439.049460	193.0
[M+HCOO]-	501.050401	219.4
[M+CH3COO]-	515.066051	236.0
[M+Na-2H]-	477.026866	201.4
[M]+	456.05165142	212.4
[M]-	456.05274858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.059476

202.0

[M+Na]+

479.041418

206.1

[M-H]-

455.044924

209.5

[M+NH4]+

474.086023

211.6

[M+K]+

495.015358

205.8

[M+H-H2O]+

439.049460

193.0

[M+HCOO]-

501.050401

219.4

[M+CH3COO]-

515.066051

236.0

[M+Na-2H]-

477.026866

201.4

[M]+

456.05165142

212.4

[M]-

456.05274858

212.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-thiazoleacetic acid, 2,2'-(carboxyldiimino)bis(alpha-(methoxyimino)-, dimethyl ester, (z,z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe