CID 16051884

Schembl4317335

Structural Information

Molecular Formula
C13H13ClN2O3S
SMILES
C1CC1CS(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N
InChI
InChI=1S/C13H13ClN2O3S/c14-8-3-4-10-9(5-8)12(11(16-10)13(15)17)20(18,19)6-7-1-2-7/h3-5,7,16H,1-2,6H2,(H2,15,17)
InChIKey
NXMVSVNCOVDTJK-UHFFFAOYSA-N
Compound name
5-chloro-3-(cyclopropylmethylsulfonyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.03354 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04082 161.7
[M+Na]+ 335.02276 173.5
[M-H]- 311.02626 167.6
[M+NH4]+ 330.06736 173.6
[M+K]+ 350.99670 165.7
[M+H-H2O]+ 295.03080 157.0
[M+HCOO]- 357.03174 173.9
[M+CH3COO]- 371.04739 202.0
[M+Na-2H]- 333.00821 163.9
[M]+ 312.03299 168.5
[M]- 312.03409 168.5
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