CID 132386

55715-03-2

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CBr
InChI
InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
QMAHVAFURJBOFV-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1152
Patents

258.94803 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 145.4
[M+Na]+ 281.93725 156.0
[M-H]- 257.94075 150.7
[M+NH4]+ 276.98185 164.3
[M+K]+ 297.91119 141.5
[M+H-H2O]+ 241.94529 149.2
[M+HCOO]- 303.94623 166.8
[M+CH3COO]- 317.96188 183.4
[M+Na-2H]- 279.92270 152.6
[M]+ 258.94748 163.2
[M]- 258.94858 163.2
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