CID 5747685

Benzoic acid, 2-((4-methylphenyl)amino)-4-nitro-, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C15H15N5O3S
SMILES
CC1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N
InChI
InChI=1S/C15H15N5O3S/c1-9-2-4-10(5-3-9)17-13-8-11(20(22)23)6-7-12(13)14(21)18-19-15(16)24/h2-8,17H,1H3,(H,18,21)(H3,16,19,24)
InChIKey
QDWYJIFURJRLEN-UHFFFAOYSA-N
Compound name
[[2-(4-methylanilino)-4-nitrobenzoyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.08957 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09685 173.4
[M+Na]+ 368.07879 182.2
[M+NH4]+ 363.12339 179.1
[M+K]+ 384.05273 178.6
[M-H]- 344.08229 179.2
[M+Na-2H]- 366.06424 179.6
[M]+ 345.08902 176.1
[M]- 345.09012 176.1
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

No patent data available for this compound.