CID 3061126

Benzenesulfonic acid, 4-fluoro-, 5-(aminocarbonyl)-1h-imidazol-4-yl ester

Structural Information

Molecular Formula
C10H8FN3O4S
SMILES
C1=CC(=CC=C1F)S(=O)(=O)OC2=C(NC=N2)C(=O)N
InChI
InChI=1S/C10H8FN3O4S/c11-6-1-3-7(4-2-6)19(16,17)18-10-8(9(12)15)13-5-14-10/h1-5H,(H2,12,15)(H,13,14)
InChIKey
LKPTUPAJBXARSW-UHFFFAOYSA-N
Compound name
(5-carbamoyl-1H-imidazol-4-yl) 4-fluorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.02194 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02922 157.9
[M+Na]+ 308.01116 167.3
[M-H]- 284.01466 160.1
[M+NH4]+ 303.05576 171.8
[M+K]+ 323.98510 163.0
[M+H-H2O]+ 268.01920 150.0
[M+HCOO]- 330.02014 173.3
[M+CH3COO]- 344.03579 193.2
[M+Na-2H]- 305.99661 159.8
[M]+ 285.02139 158.3
[M]- 285.02249 158.3
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

patents stripe