CID 9578835

Nsc630987

Structural Information

Molecular Formula
C17H19N7O2S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NC(CC1=CN=CN1)C(=O)O)/C2=CC=CC=C2
InChI
InChI=1S/C17H19N7O2S3/c1-29-17(28)24-20-9-14(11-5-3-2-4-6-11)22-23-16(27)21-13(15(25)26)7-12-8-18-10-19-12/h2-6,8-10,13H,7H2,1H3,(H,18,19)(H,24,28)(H,25,26)(H2,21,23,27)/b20-9+,22-14-
InChIKey
IZPUCGQQBOJPJL-QSYDSYLKSA-N
Compound name
3-(1H-imidazol-5-yl)-2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.07623 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08351 196.4
[M+Na]+ 472.06545 197.5
[M-H]- 448.06895 197.8
[M+NH4]+ 467.11005 202.6
[M+K]+ 488.03939 189.2
[M+H-H2O]+ 432.07349 187.3
[M+HCOO]- 494.07443 201.9
[M+CH3COO]- 508.09008 233.8
[M+Na-2H]- 470.05090 197.4
[M]+ 449.07568 193.2
[M]- 449.07678 193.2
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.