CID 483556

Schembl8938438

Structural Information

Molecular Formula
C21H16ClN3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC(=O)NC=C4
InChI
InChI=1S/C21H16ClN3O4S/c22-14-6-7-17-16(11-14)20(30(28,29)15-4-2-1-3-5-15)19(25-17)21(27)24-12-13-8-9-23-18(26)10-13/h1-11,25H,12H2,(H,23,26)(H,24,27)
InChIKey
LBAJYHAXTXWUKP-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-5-chloro-N-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

441.055 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06228 200.2
[M+Na]+ 464.04422 210.3
[M-H]- 440.04772 207.1
[M+NH4]+ 459.08882 209.2
[M+K]+ 480.01816 201.6
[M+H-H2O]+ 424.05226 192.5
[M+HCOO]- 486.05320 210.3
[M+CH3COO]- 500.06885 209.1
[M+Na-2H]- 462.02967 203.2
[M]+ 441.05445 204.8
[M]- 441.05555 204.8
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

patents stripe