CID 9578849

Nsc630994

Structural Information

Molecular Formula
C14H17N5O2S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NCCC(=O)O)/C1=CC=CC=C1
InChI
InChI=1S/C14H17N5O2S3/c1-24-14(23)19-16-9-11(10-5-3-2-4-6-10)17-18-13(22)15-8-7-12(20)21/h2-6,9H,7-8H2,1H3,(H,19,23)(H,20,21)(H2,15,18,22)/b16-9+,17-11-
InChIKey
WLTXOWATTQXSBL-BZGNCICPSA-N
Compound name
3-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.05444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06172 183.9
[M+Na]+ 406.04366 184.5
[M-H]- 382.04716 184.9
[M+NH4]+ 401.08826 193.6
[M+K]+ 422.01760 176.4
[M+H-H2O]+ 366.05170 174.0
[M+HCOO]- 428.05264 191.4
[M+CH3COO]- 442.06829 225.7
[M+Na-2H]- 404.02911 184.7
[M]+ 383.05389 181.4
[M]- 383.05499 181.4
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.