CID 12137678

3,4-difluoro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6F2O2
SMILES
CC1=C(C=CC(=C1F)F)C(=O)O
InChI
InChI=1S/C8H6F2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
AGUUCAUQWFAFPR-UHFFFAOYSA-N
Compound name
3,4-difluoro-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
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 135.2
[M+Na]+ 195.02280 146.4
[M+NH4]+ 190.06740 141.8
[M+K]+ 210.99674 141.3
[M-H]- 171.02630 133.6
[M+Na-2H]- 193.00825 139.7
[M]+ 172.03303 136.0
[M]- 172.03413 136.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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