CID 8518

2,4,6-trinitrobenzoic acid

Structural Information

Molecular Formula
C7H3N3O8
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3N3O8/c11-7(12)6-4(9(15)16)1-3(8(13)14)2-5(6)10(17)18/h1-2H,(H,11,12)
InChIKey
KAQBNBSMMVTKRN-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

862
Patents

256.992 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.99928 168.2
[M+Na]+ 279.98122 175.8
[M-H]- 255.98472 172.6
[M+NH4]+ 275.02582 175.0
[M+K]+ 295.95516 169.4
[M+H-H2O]+ 239.98926 149.3
[M+HCOO]- 301.99020 185.9
[M+CH3COO]- 316.00585 177.5
[M+Na-2H]- 277.96667 165.8
[M]+ 256.99145 159.5
[M]- 256.99255 159.5
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