CID 9578833

Nsc630986

Structural Information

Molecular Formula
C13H15N5O2S3
SMILES
CSC(=S)N/N=C/C(=N/NC(=S)NCC(=O)O)/C1=CC=CC=C1
InChI
InChI=1S/C13H15N5O2S3/c1-23-13(22)18-15-7-10(9-5-3-2-4-6-9)16-17-12(21)14-8-11(19)20/h2-7H,8H2,1H3,(H,18,22)(H,19,20)(H2,14,17,21)/b15-7+,16-10-
InChIKey
WTBMYNUZPHTPOW-CECBYWJVSA-N
Compound name
2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.0388 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.04608 180.3
[M+Na]+ 392.02802 181.3
[M-H]- 368.03152 181.5
[M+NH4]+ 387.07262 190.5
[M+K]+ 408.00196 173.3
[M+H-H2O]+ 352.03606 170.6
[M+HCOO]- 414.03700 188.1
[M+CH3COO]- 428.05265 222.9
[M+Na-2H]- 390.01347 181.4
[M]+ 369.03825 177.4
[M]- 369.03935 177.4
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.