CID 155821945

6-chloro-2-(difluoromethyl)-3-methylbenzoic acid

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
CC1=C(C(=C(C=C1)Cl)C(=O)O)C(F)F
InChI
InChI=1S/C9H7ClF2O2/c1-4-2-3-5(10)7(9(13)14)6(4)8(11)12/h2-3,8H,1H3,(H,13,14)
InChIKey
ZNJYUSJYEXLNTR-UHFFFAOYSA-N
Compound name
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01027 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.01755 137.3
[M+Na]+ 242.99949 147.7
[M-H]- 219.00299 137.8
[M+NH4]+ 238.04409 156.5
[M+K]+ 258.97343 143.5
[M+H-H2O]+ 203.00753 131.7
[M+HCOO]- 265.00847 152.5
[M+CH3COO]- 279.02412 186.4
[M+Na-2H]- 240.98494 139.1
[M]+ 220.00972 137.3
[M]- 220.01082 137.3
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

No patent data available for this compound.