CID 16050540

Schembl4316597

Structural Information

Molecular Formula
C22H23ClN4O3S
SMILES
CC(C)CCS(=O)(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCC3=C4C=CC=CC4=NN3
InChI
InChI=1S/C22H23ClN4O3S/c1-13(2)9-10-31(29,30)21-16-11-14(23)7-8-17(16)25-20(21)22(28)24-12-19-15-5-3-4-6-18(15)26-27-19/h3-8,11,13,25H,9-10,12H2,1-2H3,(H,24,28)(H,26,27)
InChIKey
PBPHBZPIOGIIOQ-UHFFFAOYSA-N
Compound name
5-chloro-N-(2H-indazol-3-ylmethyl)-3-(3-methylbutylsulfonyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

458.11795 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12523 208.8
[M+Na]+ 481.10717 218.8
[M-H]- 457.11067 212.9
[M+NH4]+ 476.15177 219.3
[M+K]+ 497.08111 210.9
[M+H-H2O]+ 441.11521 202.5
[M+HCOO]- 503.11615 216.6
[M+CH3COO]- 517.13180 217.0
[M+Na-2H]- 479.09262 208.9
[M]+ 458.11740 216.7
[M]- 458.11850 216.7
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.