CID 9578839

Nsc630989

Structural Information

Molecular Formula
C14H17N5O2S3
SMILES
CC(C(=O)O)NC(=S)N/N=C(/C=N/NC(=S)SC)\C1=CC=CC=C1
InChI
InChI=1S/C14H17N5O2S3/c1-9(12(20)21)16-13(22)18-17-11(8-15-19-14(23)24-2)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,19,23)(H,20,21)(H2,16,18,22)/b15-8+,17-11-
InChIKey
HVYIKKLWFOQISE-BNGODIFKSA-N
Compound name
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

383.05444 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.06172 185.0
[M+Na]+ 406.04366 185.2
[M-H]- 382.04716 186.0
[M+NH4]+ 401.08826 194.5
[M+K]+ 422.01760 177.7
[M+H-H2O]+ 366.05170 175.2
[M+HCOO]- 428.05264 191.4
[M+CH3COO]- 442.06829 226.6
[M+Na-2H]- 404.02911 184.9
[M]+ 383.05389 181.9
[M]- 383.05499 181.9
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.