CID 5031675

2-((benzylthio)acetyl)-n-phenylhydrazinecarbothioamide

Structural Information

Molecular Formula
C16H17N3OS2
SMILES
C1=CC=C(C=C1)CSCC(=O)NNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H17N3OS2/c20-15(12-22-11-13-7-3-1-4-8-13)18-19-16(21)17-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)(H2,17,19,21)
InChIKey
OSDYDFVBXBOHNR-UHFFFAOYSA-N
Compound name
1-[(2-benzylsulfanylacetyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0813 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08858 172.2
[M+Na]+ 354.07052 175.9
[M-H]- 330.07402 177.2
[M+NH4]+ 349.11512 185.2
[M+K]+ 370.04446 168.8
[M+H-H2O]+ 314.07856 163.7
[M+HCOO]- 376.07950 186.3
[M+CH3COO]- 390.09515 210.4
[M+Na-2H]- 352.05597 174.8
[M]+ 331.08075 171.2
[M]- 331.08185 171.2
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.