CID 3874435

N-benzyl-2-(4-nitrobenzoyl)hydrazinecarbothioamide

Structural Information

Molecular Formula
C15H14N4O3S
SMILES
C1=CC=C(C=C1)CNC(=S)NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N4O3S/c20-14(12-6-8-13(9-7-12)19(21)22)17-18-15(23)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,20)(H2,16,18,23)
InChIKey
OGZZLXGLNMXIIY-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(4-nitrobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07867 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08595 169.5
[M+Na]+ 353.06789 179.3
[M+NH4]+ 348.11249 176.0
[M+K]+ 369.04183 174.6
[M-H]- 329.07139 175.2
[M+Na-2H]- 351.05334 177.0
[M]+ 330.07812 172.5
[M]- 330.07922 172.5
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.