CID 91874836

2-chloro-3-fluoro-4-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H4ClFO2S
SMILES
C1=CC(=C(C(=C1C(=O)O)Cl)F)S
InChI
InChI=1S/C7H4ClFO2S/c8-5-3(7(10)11)1-2-4(12)6(5)9/h1-2,12H,(H,10,11)
InChIKey
HXFVXPLRYAPVTH-UHFFFAOYSA-N
Compound name
2-chloro-3-fluoro-4-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

205.96045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.96773 132.1
[M+Na]+ 228.94967 143.3
[M-H]- 204.95317 134.5
[M+NH4]+ 223.99427 152.5
[M+K]+ 244.92361 138.7
[M+H-H2O]+ 188.95771 127.8
[M+HCOO]- 250.95865 144.6
[M+CH3COO]- 264.97430 180.5
[M+Na-2H]- 226.93512 133.7
[M]+ 205.95990 135.2
[M]- 205.96100 135.2
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