CID 84713658

Methyl 3-(chlorosulfonyl)-1h-indole-5-carboxylate

Structural Information

Molecular Formula
C10H8ClNO4S
SMILES
COC(=O)C1=CC2=C(C=C1)NC=C2S(=O)(=O)Cl
InChI
InChI=1S/C10H8ClNO4S/c1-16-10(13)6-2-3-8-7(4-6)9(5-12-8)17(11,14)15/h2-5,12H,1H3
InChIKey
OGTONXUHCSTUSC-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-1H-indole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.98627 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.993546 154.7
[M+Na]+ 295.975488 166.8
[M-H]- 271.978994 158.2
[M+NH4]+ 291.020093 173.7
[M+K]+ 311.949428 161.9
[M+H-H2O]+ 255.983530 150.6
[M+HCOO]- 317.984471 167.3
[M+CH3COO]- 332.000121 187.7
[M+Na-2H]- 293.960936 158.7
[M]+ 272.98572142 162.2
[M]- 272.98681858 162.2
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

No patent data available for this compound.