CID 5029873

N-benzyl-2-(3-phenylpropanoyl)hydrazinecarbothioamide

Structural Information

Molecular Formula
C17H19N3OS
SMILES
C1=CC=C(C=C1)CCC(=O)NNC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C17H19N3OS/c21-16(12-11-14-7-3-1-4-8-14)19-20-17(22)18-13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)(H2,18,20,22)
InChIKey
YVVSJPWCKARBAE-UHFFFAOYSA-N
Compound name
1-benzyl-3-(3-phenylpropanoylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.12488 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13216 172.5
[M+Na]+ 336.11410 175.6
[M-H]- 312.11760 178.1
[M+NH4]+ 331.15870 186.0
[M+K]+ 352.08804 170.1
[M+H-H2O]+ 296.12214 163.6
[M+HCOO]- 358.12308 192.2
[M+CH3COO]- 372.13873 209.1
[M+Na-2H]- 334.09955 175.6
[M]+ 313.12433 171.1
[M]- 313.12543 171.1
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

patents stripe