CID 112694269

3-(bromomethyl)-5-chlorobenzoic acid

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
C1=C(C=C(C=C1C(=O)O)Cl)CBr
InChI
InChI=1S/C8H6BrClO2/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-3H,4H2,(H,11,12)
InChIKey
RJGYCLKQGNBXPY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.92397 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 139.3
[M+Na]+ 270.91319 152.6
[M-H]- 246.91669 144.9
[M+NH4]+ 265.95779 160.8
[M+K]+ 286.88713 139.7
[M+H-H2O]+ 230.92123 141.0
[M+HCOO]- 292.92217 155.6
[M+CH3COO]- 306.93782 186.1
[M+Na-2H]- 268.89864 145.8
[M]+ 247.92342 159.7
[M]- 247.92452 159.7
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

No patent data available for this compound.