CID 43140873

1094326-59-6

Structural Information

Molecular Formula
C9H6FNO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)CC#N)C(=O)O)F
InChI
InChI=1S/C9H6FNO4S/c10-8-2-1-6(5-7(8)9(12)13)16(14,15)4-3-11/h1-2,5H,4H2,(H,12,13)
InChIKey
MFJTZWZLLPSZDJ-UHFFFAOYSA-N
Compound name
5-(cyanomethylsulfonyl)-2-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.00015 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.00743 154.4
[M+Na]+ 265.98937 165.3
[M-H]- 241.99287 156.4
[M+NH4]+ 261.03397 170.0
[M+K]+ 281.96331 162.4
[M+H-H2O]+ 225.99741 141.9
[M+HCOO]- 287.99835 166.9
[M+CH3COO]- 302.01400 197.4
[M+Na-2H]- 263.97482 156.2
[M]+ 242.99960 151.3
[M]- 243.00070 151.3
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.