CID 68701808

5-fluoro-4-(methylsulfonyl)-2-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6FNO6S
SMILES
CS(=O)(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)O)F
InChI
InChI=1S/C8H6FNO6S/c1-17(15,16)7-3-6(10(13)14)4(8(11)12)2-5(7)9/h2-3H,1H3,(H,11,12)
InChIKey
OLXXAKDTIWQLND-UHFFFAOYSA-N
Compound name
5-fluoro-4-methylsulfonyl-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

262.99 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.99728 145.8
[M+Na]+ 285.97922 154.2
[M-H]- 261.98272 147.7
[M+NH4]+ 281.02382 161.2
[M+K]+ 301.95316 147.4
[M+H-H2O]+ 245.98726 144.0
[M+HCOO]- 307.98820 162.5
[M+CH3COO]- 322.00385 183.3
[M+Na-2H]- 283.96467 150.6
[M]+ 262.98945 146.1
[M]- 262.99055 146.1
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