CID 3004353

Nsc647602

Structural Information

Molecular Formula
C17H20N6O3S2
SMILES
CC1=C(SC(=N1)NNC(=O)C)C(=NNC(=S)N)C=CC2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C17H20N6O3S2/c1-9-15(28-17(19-9)23-20-10(2)24)12(21-22-16(18)27)6-4-11-5-7-13(25)14(8-11)26-3/h4-8,25H,1-3H3,(H,19,23)(H,20,24)(H3,18,22,27)
InChIKey
DCMCAOFPWDHPEW-UHFFFAOYSA-N
Compound name
[[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11110 195.0
[M+Na]+ 443.09304 198.8
[M-H]- 419.09654 199.3
[M+NH4]+ 438.13764 204.3
[M+K]+ 459.06698 192.5
[M+H-H2O]+ 403.10108 185.9
[M+HCOO]- 465.10202 208.8
[M+CH3COO]- 479.11767 234.5
[M+Na-2H]- 441.07849 193.1
[M]+ 420.10327 195.5
[M]- 420.10437 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.