CID 2774142

2,6-difluoro-3-methylbenzoic acid

Structural Information

Molecular Formula
C8H6F2O2
SMILES
CC1=C(C(=C(C=C1)F)C(=O)O)F
InChI
InChI=1S/C8H6F2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
QZIVNVIPFGKDQE-UHFFFAOYSA-N
Compound name
2,6-difluoro-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

172.03358 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04086 128.3
[M+Na]+ 195.02280 138.6
[M-H]- 171.02630 129.1
[M+NH4]+ 190.06740 148.6
[M+K]+ 210.99674 136.2
[M+H-H2O]+ 155.03084 121.9
[M+HCOO]- 217.03178 149.2
[M+CH3COO]- 231.04743 178.6
[M+Na-2H]- 193.00825 132.2
[M]+ 172.03303 126.3
[M]- 172.03413 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe