PubChemLite - Nsc648634 (C22H26N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)/C(=N\NC(C)(C)C)/C2C(=O)NC3=CC=CC=C3S2=O

InChI

InChI=1S/C22H26N4O4S/c1-5-30-15-12-10-14(11-13-15)23-20(27)18(25-26-22(2,3)4)19-21(28)24-16-8-6-7-9-17(16)31(19)29/h6-13,19,26H,5H2,1-4H3,(H,23,27)(H,24,28)/b25-18-

InChIKey

ORMFPHAIBARLKU-BWAHOGKJSA-N

Compound name

(2E)-2-(tert-butylhydrazinylidene)-2-(1,3-dioxo-4H-1lambda4,4-benzothiazin-2-yl)-N-(4-ethoxyphenyl)acetamide

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]+	443.17476	202.8
[M+Na]+	465.15670	206.1
[M-H]-	441.16020	207.7
[M+NH4]+	460.20130	210.8
[M+K]+	481.13064	201.5
[M+H-H2O]+	425.16474	193.6
[M+HCOO]-	487.16568	215.6
[M+CH3COO]-	501.18133	236.6
[M+Na-2H]-	463.14215	204.9
[M]+	442.16693	203.7
[M]-	442.16803	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17476

202.8

[M+Na]+

465.15670

206.1

[M-H]-

441.16020

207.7

[M+NH4]+

460.20130

210.8

[M+K]+

481.13064

201.5

[M+H-H2O]+

425.16474

193.6

[M+HCOO]-

487.16568

215.6

[M+CH3COO]-

501.18133

236.6

[M+Na-2H]-

463.14215

204.9

[M]+

442.16693

203.7

[M]-

442.16803

203.7

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

Nsc648634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe