CID 68109743

1387633-03-5

Structural Information

Molecular Formula
C19H21ClN4O4S
SMILES
CC1=NN(C2=C1C=C(C=C2)C(=O)NS(=O)(=O)C)C3=CC(=C(N=C3)OCC(C)C)Cl
InChI
InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25)
InChIKey
RVTSXVZXEGFIPW-UHFFFAOYSA-N
Compound name
1-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-3-methyl-N-methylsulfonylindazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

436.0972 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10448 200.8
[M+Na]+ 459.08642 211.4
[M-H]- 435.08992 206.2
[M+NH4]+ 454.13102 210.8
[M+K]+ 475.06036 205.8
[M+H-H2O]+ 419.09446 193.1
[M+HCOO]- 481.09540 210.5
[M+CH3COO]- 495.11105 227.8
[M+Na-2H]- 457.07187 201.3
[M]+ 436.09665 211.5
[M]- 436.09775 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe