CID 10975945

2,4-difluoro-5-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
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

No literature data available for this compound.

Patent stripe

patents stripe