CID 393136

Nsc694549

Structural Information

Molecular Formula
C19H20N2O5S2
SMILES
CCCC(=O)SC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC(=O)C
InChI
InChI=1S/C19H20N2O5S2/c1-3-6-18(23)27-17-8-5-4-7-16(17)19(24)20-14-9-11-15(12-10-14)28(25,26)21-13(2)22/h4-5,7-12H,3,6H2,1-2H3,(H,20,24)(H,21,22)
InChIKey
RBSSAJGWMYGFLB-UHFFFAOYSA-N
Compound name
S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.08136 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08864 196.6
[M+Na]+ 443.07058 200.3
[M-H]- 419.07408 201.7
[M+NH4]+ 438.11518 205.7
[M+K]+ 459.04452 194.8
[M+H-H2O]+ 403.07862 187.9
[M+HCOO]- 465.07956 207.3
[M+CH3COO]- 479.09521 224.6
[M+Na-2H]- 441.05603 196.7
[M]+ 420.08081 200.3
[M]- 420.08191 200.3
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

No patent data available for this compound.