CID 3013502

Nsc726735

Structural Information

Molecular Formula
C20H17N3O4S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N)SC(=O)C3=CN=CC=C3
InChI
InChI=1S/C20H17N3O4S2/c21-29(26,27)16-9-7-14(8-10-16)12-23-19(24)17-5-1-2-6-18(17)28-20(25)15-4-3-11-22-13-15/h1-11,13H,12H2,(H,23,24)(H2,21,26,27)
InChIKey
WALQAVZSIFNBPN-UHFFFAOYSA-N
Compound name
S-[2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl] pyridine-3-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.06604 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07332 197.1
[M+Na]+ 450.05526 202.6
[M-H]- 426.05876 203.9
[M+NH4]+ 445.09986 204.4
[M+K]+ 466.02920 195.3
[M+H-H2O]+ 410.06330 187.6
[M+HCOO]- 472.06424 208.2
[M+CH3COO]- 486.07989 224.3
[M+Na-2H]- 448.04071 199.6
[M]+ 427.06549 198.2
[M]- 427.06659 198.2
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

No patent data available for this compound.