CID 57799485

4-bromo-2-(cyanomethyl)benzoic acid

Structural Information

Molecular Formula
C9H6BrNO2
SMILES
C1=CC(=C(C=C1Br)CC#N)C(=O)O
InChI
InChI=1S/C9H6BrNO2/c10-7-1-2-8(9(12)13)6(5-7)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKey
CNICEBGPOTZLOV-UHFFFAOYSA-N
Compound name
4-bromo-2-(cyanomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

238.95819 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.965466 140.4
[M+Na]+ 261.947408 154.0
[M-H]- 237.950914 144.1
[M+NH4]+ 256.992013 159.0
[M+K]+ 277.921348 142.3
[M+H-H2O]+ 221.955450 133.9
[M+HCOO]- 283.956391 159.4
[M+CH3COO]- 297.972041 197.9
[M+Na-2H]- 259.932856 146.0
[M]+ 238.95764142 152.4
[M]- 238.95873858 152.4
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