CID 3769937

2-bromo-3,5-dinitrobenzoic acid

Structural Information

Molecular Formula
C7H3BrN2O6
SMILES
C1=C(C=C(C(=C1C(=O)O)Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
BBKJKUFARRJPRP-UHFFFAOYSA-N
Compound name
2-bromo-3,5-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

289.91745 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe