CID 483544

158561-04-7

Structural Information

Molecular Formula
C20H17ClN4O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCCC4=CN=CN4
InChI
InChI=1S/C20H17ClN4O3S/c21-13-6-7-17-16(10-13)19(29(27,28)15-4-2-1-3-5-15)18(25-17)20(26)23-9-8-14-11-22-12-24-14/h1-7,10-12,25H,8-9H2,(H,22,24)(H,23,26)
InChIKey
AFJLCBBANCWKHE-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

428.07098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07826 198.5
[M+Na]+ 451.06020 208.3
[M-H]- 427.06370 204.7
[M+NH4]+ 446.10480 208.7
[M+K]+ 467.03414 200.1
[M+H-H2O]+ 411.06824 191.2
[M+HCOO]- 473.06918 208.4
[M+CH3COO]- 487.08483 207.4
[M+Na-2H]- 449.04565 199.4
[M]+ 428.07043 203.2
[M]- 428.07153 203.2
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