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 140.7
[M+Na]+ 261.94741 144.5
[M+NH4]+ 256.99201 142.2
[M+K]+ 277.92135 142.1
[M-H]- 237.95091 134.4
[M+Na-2H]- 259.93286 141.5
[M]+ 238.95764 137.6
[M]- 238.95874 137.6
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.