CID 73553479

2-chloro-6-fluoro-3-formylbenzoic acid

Structural Information

Molecular Formula
C8H4ClFO3
SMILES
C1=CC(=C(C(=C1C=O)Cl)C(=O)O)F
InChI
InChI=1S/C8H4ClFO3/c9-7-4(3-11)1-2-5(10)6(7)8(12)13/h1-3H,(H,12,13)
InChIKey
WLGMLSAYGOYIFK-UHFFFAOYSA-N
Compound name
2-chloro-6-fluoro-3-formylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

201.9833 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.99058 132.1
[M+Na]+ 224.97252 143.4
[M-H]- 200.97602 134.2
[M+NH4]+ 220.01712 152.0
[M+K]+ 240.94646 139.4
[M+H-H2O]+ 184.98056 127.5
[M+HCOO]- 246.98150 150.1
[M+CH3COO]- 260.99715 180.9
[M+Na-2H]- 222.95797 136.3
[M]+ 201.98275 134.2
[M]- 201.98385 134.2
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