CID 380747

Nsc666454

Structural Information

Molecular Formula
C18H19N3O5S2
SMILES
CN(C)C1=CC=C(C=C1)C2N(C(=O)CS2)NS(=O)(=O)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C18H19N3O5S2/c1-20(2)14-8-6-12(7-9-14)17-21(16(22)11-27-17)19-28(25,26)15-5-3-4-13(10-15)18(23)24/h3-10,17,19H,11H2,1-2H3,(H,23,24)
InChIKey
CUYFIUFFEXPVFB-UHFFFAOYSA-N
Compound name
3-[[2-[4-(dimethylamino)phenyl]-4-oxo-1,3-thiazolidin-3-yl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.0766 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08388 195.1
[M+Na]+ 444.06582 200.5
[M-H]- 420.06932 203.0
[M+NH4]+ 439.11042 205.0
[M+K]+ 460.03976 195.8
[M+H-H2O]+ 404.07386 187.4
[M+HCOO]- 466.07480 205.6
[M+CH3COO]- 480.09045 225.4
[M+Na-2H]- 442.05127 194.5
[M]+ 421.07605 197.5
[M]- 421.07715 197.5
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.