CID 119006063

2-bromo-3-cyano-4-methylbenzoic acid

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
CC1=C(C(=C(C=C1)C(=O)O)Br)C#N
InChI
InChI=1S/C9H6BrNO2/c1-5-2-3-6(9(12)13)8(10)7(5)4-11/h2-3H,1H3,(H,12,13)
InChIKey
JODSKBKSBHWYLT-UHFFFAOYSA-N
Compound name
2-bromo-3-cyano-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.95819 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.965466 139.6
[M+Na]+ 261.947408 153.9
[M-H]- 237.950914 143.7
[M+NH4]+ 256.992013 158.4
[M+K]+ 277.921348 142.3
[M+H-H2O]+ 221.955450 133.3
[M+HCOO]- 283.956391 158.6
[M+CH3COO]- 297.972041 198.9
[M+Na-2H]- 259.932856 144.7
[M]+ 238.95764142 151.9
[M]- 238.95873858 151.9
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.