CID 122236027

5-chloro-4-(fluorosulfonyl)-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H6ClFO5S
SMILES
COC1=CC(=C(C=C1C(=O)O)Cl)S(=O)(=O)F
InChI
InChI=1S/C8H6ClFO5S/c1-15-6-3-7(16(10,13)14)5(9)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
SQFBPUXJZFNDSI-UHFFFAOYSA-N
Compound name
5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.96085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.96813 145.0
[M+Na]+ 290.95007 155.9
[M-H]- 266.95357 147.4
[M+NH4]+ 285.99467 162.5
[M+K]+ 306.92401 152.0
[M+H-H2O]+ 250.95811 140.4
[M+HCOO]- 312.95905 156.7
[M+CH3COO]- 326.97470 188.6
[M+Na-2H]- 288.93552 147.5
[M]+ 267.96030 150.9
[M]- 267.96140 150.9
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.