PubChemLite - Nsc648584 (C17H21N7O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC(=S)NN)/C=C/C2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C17H21N7O3S2/c1-9-15(29-17(19-9)24-21-10(2)25)12(22-23-16(28)20-18)6-4-11-5-7-13(26)14(8-11)27-3/h4-8,26H,18H2,1-3H3,(H,19,24)(H,21,25)(H2,20,23,28)/b6-4+,22-12+

InChIKey

ZLJRATCWBGVDDM-MDWZQWPHSA-N

Compound name

1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]amino]-3-aminothiourea

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]+	436.12200	196.5
[M+Na]+	458.10394	199.4
[M-H]-	434.10744	200.6
[M+NH4]+	453.14854	204.8
[M+K]+	474.07788	193.2
[M+H-H2O]+	418.11198	186.8
[M+HCOO]-	480.11292	211.1
[M+CH3COO]-	494.12857	239.3
[M+Na-2H]-	456.08939	195.7
[M]+	435.11417	196.1
[M]-	435.11527	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.12200

196.5

[M+Na]+

458.10394

199.4

[M-H]-

434.10744

200.6

[M+NH4]+

453.14854

204.8

[M+K]+

474.07788

193.2

[M+H-H2O]+

418.11198

186.8

[M+HCOO]-

480.11292

211.1

[M+CH3COO]-

494.12857

239.3

[M+Na-2H]-

456.08939

195.7

[M]+

435.11417

196.1

[M]-

435.11527

196.1

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

Nsc648584

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe