CID 129918835

3-(cyanomethyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C9H6FNO2
SMILES
C1=CC(=C(C=C1C(=O)O)CC#N)F
InChI
InChI=1S/C9H6FNO2/c10-8-2-1-7(9(12)13)5-6(8)3-4-11/h1-2,5H,3H2,(H,12,13)
InChIKey
DNSYISWEBRJUKQ-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.03825 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04553 134.7
[M+Na]+ 202.02747 145.4
[M-H]- 178.03097 136.1
[M+NH4]+ 197.07207 152.3
[M+K]+ 218.00141 142.3
[M+H-H2O]+ 162.03551 122.3
[M+HCOO]- 224.03645 153.1
[M+CH3COO]- 238.05210 191.4
[M+Na-2H]- 200.01292 139.0
[M]+ 179.03770 128.9
[M]- 179.03880 128.9
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.