CID 82054584

3-(3-bromo-4-methylphenyl)propanoic acid

Structural Information

Molecular Formula
C10H11BrO2
SMILES
CC1=C(C=C(C=C1)CCC(=O)O)Br
InChI
InChI=1S/C10H11BrO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
ZNBGBVAIIXSMHG-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-methylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

241.99425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.001526 144.3
[M+Na]+ 264.983468 155.6
[M-H]- 240.986974 149.5
[M+NH4]+ 260.028073 165.0
[M+K]+ 280.957408 144.3
[M+H-H2O]+ 224.991510 144.6
[M+HCOO]- 286.992451 164.1
[M+CH3COO]- 301.008101 188.2
[M+Na-2H]- 262.968916 149.8
[M]+ 241.99370142 163.4
[M]- 241.99479858 163.4
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