CID 4189908

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

Structural Information

Molecular Formula
C13H8N4O8
SMILES
C1=CC(=CC=C1C(=O)O)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N4O8/c18-13(19)7-1-3-8(4-2-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)
InChIKey
IFFWELKVXWIAJA-UHFFFAOYSA-N
Compound name
4-(2,4,6-trinitroanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

patents stripe