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]+ 239.96547 139.6
[M+Na]+ 261.94741 153.9
[M-H]- 237.95091 143.7
[M+NH4]+ 256.99201 158.4
[M+K]+ 277.92135 142.3
[M+H-H2O]+ 221.95545 133.3
[M+HCOO]- 283.95639 158.6
[M+CH3COO]- 297.97204 198.9
[M+Na-2H]- 259.93286 144.7
[M]+ 238.95764 151.9
[M]- 238.95874 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.