CID 165460461

2138307-82-9

Structural Information

Molecular Formula
C7H4FNO6S
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])S(=O)(=O)F
InChI
InChI=1S/C7H4FNO6S/c8-16(14,15)6-2-1-4(7(10)11)3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey
UNBHVNMYMWVWBT-UHFFFAOYSA-N
Compound name
4-fluorosulfonyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.97433 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.98161 142.0
[M+Na]+ 271.96355 150.1
[M-H]- 247.96705 143.8
[M+NH4]+ 267.00815 157.7
[M+K]+ 287.93749 143.5
[M+H-H2O]+ 231.97159 140.2
[M+HCOO]- 293.97253 159.2
[M+CH3COO]- 307.98818 179.0
[M+Na-2H]- 269.94900 147.8
[M]+ 248.97378 141.6
[M]- 248.97488 141.6
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.