CID 46941352

3-(bromomethyl)-4-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 140.3
[M+Na]+ 270.91319 144.7
[M+NH4]+ 265.95779 145.3
[M+K]+ 286.88713 144.5
[M-H]- 246.91669 140.4
[M+Na-2H]- 268.89864 143.8
[M]+ 247.92342 140.0
[M]- 247.92452 140.0
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