CID 5747691

Benzoic acid, 4-nitro-2-(phenylamino)-, 2-(aminothioxomethyl)hydrazide

Structural Information

Molecular Formula
C14H13N5O3S
SMILES
C1=CC=C(C=C1)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)NNC(=S)N
InChI
InChI=1S/C14H13N5O3S/c15-14(23)18-17-13(20)11-7-6-10(19(21)22)8-12(11)16-9-4-2-1-3-5-9/h1-8,16H,(H,17,20)(H3,15,18,23)
InChIKey
WAEHKYMKDHEBKC-UHFFFAOYSA-N
Compound name
[(2-anilino-4-nitrobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0739 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08118 166.9
[M+Na]+ 354.06312 169.5
[M-H]- 330.06662 172.4
[M+NH4]+ 349.10772 177.8
[M+K]+ 370.03706 160.8
[M+H-H2O]+ 314.07116 162.1
[M+HCOO]- 376.07210 188.4
[M+CH3COO]- 390.08775 208.5
[M+Na-2H]- 352.04857 171.9
[M]+ 331.07335 161.6
[M]- 331.07445 161.6
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.