CID 9578843

Nsc630991

Structural Information

Molecular Formula
C17H23N5O2S3
SMILES
CC(C)CC(C(=O)O)NC(=S)N/N=C(/C=N/NC(=S)SC)\C1=CC=CC=C1
InChI
InChI=1S/C17H23N5O2S3/c1-11(2)9-13(15(23)24)19-16(25)21-20-14(10-18-22-17(26)27-3)12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,22,26)(H,23,24)(H2,19,21,25)/b18-10+,20-14-
InChIKey
KYTDHDADLSYRNA-CPBFTJHVSA-N
Compound name
4-methyl-2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.10138 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.10866 196.8
[M+Na]+ 448.09060 195.3
[M-H]- 424.09410 197.2
[M+NH4]+ 443.13520 204.6
[M+K]+ 464.06454 188.0
[M+H-H2O]+ 408.09864 186.7
[M+HCOO]- 470.09958 201.2
[M+CH3COO]- 484.11523 235.8
[M+Na-2H]- 446.07605 194.9
[M]+ 425.10083 194.2
[M]- 425.10193 194.2
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.