CID 65610

Sulfaloxic acid

Structural Information

Molecular Formula
C16H15N3O7S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NCO)C(=O)O
InChI
InChI=1S/C16H15N3O7S/c20-9-17-16(24)19-27(25,26)11-7-5-10(6-8-11)18-14(21)12-3-1-2-4-13(12)15(22)23/h1-8,20H,9H2,(H,18,21)(H,22,23)(H2,17,19,24)
InChIKey
UPCBSVILVWKHIG-UHFFFAOYSA-N
Compound name
2-[[4-(hydroxymethylcarbamoylsulfamoyl)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1618
Patents

393.06308 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07036 184.0
[M+Na]+ 416.05230 187.1
[M-H]- 392.05580 187.5
[M+NH4]+ 411.09690 192.1
[M+K]+ 432.02624 184.1
[M+H-H2O]+ 376.06034 175.5
[M+HCOO]- 438.06128 199.9
[M+CH3COO]- 452.07693 218.0
[M+Na-2H]- 414.03775 186.9
[M]+ 393.06253 184.4
[M]- 393.06363 184.4
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