CID 5074884

740-61-4

Structural Information

Molecular Formula
C13H9FN2O5S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)F
InChI
InChI=1S/C13H9FN2O5S/c14-22(20,21)12-7-1-9(2-8-12)13(17)15-10-3-5-11(6-4-10)16(18)19/h1-8H,(H,15,17)
InChIKey
DAZVJPVWHLOAMY-UHFFFAOYSA-N
Compound name
4-[(4-nitrophenyl)carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0216 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.02888 165.1
[M+Na]+ 347.01082 171.4
[M-H]- 323.01432 170.7
[M+NH4]+ 342.05542 177.7
[M+K]+ 362.98476 163.3
[M+H-H2O]+ 307.01886 160.9
[M+HCOO]- 369.01980 183.9
[M+CH3COO]- 383.03545 197.8
[M+Na-2H]- 344.99627 171.4
[M]+ 324.02105 163.9
[M]- 324.02215 163.9
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.