CID 631571

3-(2,4,6-trinitrophenylamino)benzoic acid

Structural Information

Molecular Formula
C13H8N4O8
SMILES
C1=CC(=CC(=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)
InChIKey
POECFHVTFLONRY-UHFFFAOYSA-N
Compound name
3-(2,4,6-trinitroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

348.0342 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04148 172.9
[M+Na]+ 371.02342 175.0
[M-H]- 347.02692 197.8
[M+NH4]+ 366.06802 198.1
[M+K]+ 386.99736 161.1
[M+H-H2O]+ 331.03146 176.5
[M+HCOO]- 393.03240 210.7
[M+CH3COO]- 407.04805 196.1
[M+Na-2H]- 369.00887 181.5
[M]+ 348.03365 180.1
[M]- 348.03475 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.