CID 16728607

Schembl13859620

Structural Information

Molecular Formula
C19H23ClN4O3S
SMILES
CC(C)CCS(=O)(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCC3=NC=CN3C
InChI
InChI=1S/C19H23ClN4O3S/c1-12(2)6-9-28(26,27)18-14-10-13(20)4-5-15(14)23-17(18)19(25)22-11-16-21-7-8-24(16)3/h4-5,7-8,10,12,23H,6,9,11H2,1-3H3,(H,22,25)
InChIKey
SMKSRYSESLANTH-UHFFFAOYSA-N
Compound name
5-chloro-3-(3-methylbutylsulfonyl)-N-[(1-methylimidazol-2-yl)methyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.11795 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12523 201.1
[M+Na]+ 445.10717 210.8
[M-H]- 421.11067 205.4
[M+NH4]+ 440.15177 213.0
[M+K]+ 461.08111 204.3
[M+H-H2O]+ 405.11521 194.5
[M+HCOO]- 467.11615 210.2
[M+CH3COO]- 481.13180 221.9
[M+Na-2H]- 443.09262 198.9
[M]+ 422.11740 209.2
[M]- 422.11850 209.2
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