CID 81270

6826-44-4

Structural Information

Molecular Formula
C15H12N2O7S2
SMILES
C1=CC(=CC=C1C2=C(NC(=O)N2)C3=CC=C(C=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C15H12N2O7S2/c18-15-16-13(9-1-5-11(6-2-9)25(19,20)21)14(17-15)10-3-7-12(8-4-10)26(22,23)24/h1-8H,(H2,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKey
BALRYCCTLNTDTD-UHFFFAOYSA-N
Compound name
4-[2-oxo-5-(4-sulfophenyl)-1,3-dihydroimidazol-4-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

396.0086 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01588 187.9
[M+Na]+ 418.99782 197.0
[M-H]- 395.00132 190.9
[M+NH4]+ 414.04242 195.6
[M+K]+ 434.97176 189.5
[M+H-H2O]+ 379.00586 181.9
[M+HCOO]- 441.00680 194.4
[M+CH3COO]- 455.02245 203.0
[M+Na-2H]- 416.98327 190.3
[M]+ 396.00805 189.2
[M]- 396.00915 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe