CID 8574

Phthalylsulfacetamide

Structural Information

Molecular Formula
C16H14N2O6S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKey
SNWQKAWITMVCQW-UHFFFAOYSA-N
Compound name
2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

2493
Patents

362.05725 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.06453 178.9
[M+Na]+ 385.04647 183.8
[M-H]- 361.04997 184.1
[M+NH4]+ 380.09107 189.6
[M+K]+ 401.02041 180.6
[M+H-H2O]+ 345.05451 170.9
[M+HCOO]- 407.05545 195.2
[M+CH3COO]- 421.07110 212.7
[M+Na-2H]- 383.03192 181.0
[M]+ 362.05670 180.7
[M]- 362.05780 180.7
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