CID 4068385

4-bromo-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H3BrN2O6
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Br)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H3BrN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
CEKRKRORVUEWMI-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

289.91745 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.92473 152.0
[M+Na]+ 312.90667 161.7
[M-H]- 288.91017 157.3
[M+NH4]+ 307.95127 168.2
[M+K]+ 328.88061 144.0
[M+H-H2O]+ 272.91471 158.9
[M+HCOO]- 334.91565 173.7
[M+CH3COO]- 348.93130 183.9
[M+Na-2H]- 310.89212 160.0
[M]+ 289.91690 168.2
[M]- 289.91800 168.2
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