CID 483548

Schembl8938522

Structural Information

Molecular Formula
C21H16ClN3O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CN=CC=C4
InChI
InChI=1S/C21H16ClN3O3S/c22-15-8-9-18-17(11-15)20(29(27,28)16-6-2-1-3-7-16)19(25-18)21(26)24-13-14-5-4-10-23-12-14/h1-12,25H,13H2,(H,24,26)
InChIKey
QXYZPAIJTAHTQS-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-5-chloro-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

425.0601 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06738 197.6
[M+Na]+ 448.04932 207.6
[M-H]- 424.05282 205.5
[M+NH4]+ 443.09392 207.9
[M+K]+ 464.02326 199.3
[M+H-H2O]+ 408.05736 189.4
[M+HCOO]- 470.05830 208.9
[M+CH3COO]- 484.07395 207.1
[M+Na-2H]- 446.03477 201.3
[M]+ 425.05955 202.9
[M]- 425.06065 202.9
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.