CID 2773534

3-chloro-2,6-difluorobenzoic acid

Structural Information

Molecular Formula
C7H3ClF2O2
SMILES
C1=CC(=C(C(=C1F)C(=O)O)F)Cl
InChI
InChI=1S/C7H3ClF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H,11,12)
InChIKey
APQTVWJSXBBNEI-UHFFFAOYSA-N
Compound name
3-chloro-2,6-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

191.97896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98624 128.2
[M+Na]+ 214.96818 139.7
[M-H]- 190.97168 128.9
[M+NH4]+ 210.01278 148.5
[M+K]+ 230.94212 135.5
[M+H-H2O]+ 174.97622 122.9
[M+HCOO]- 236.97716 145.0
[M+CH3COO]- 250.99281 179.4
[M+Na-2H]- 212.95363 132.3
[M]+ 191.97841 128.0
[M]- 191.97951 128.0
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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