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]+ 273.99355 154.7
[M+Na]+ 295.97549 166.8
[M-H]- 271.97899 158.2
[M+NH4]+ 291.02009 173.7
[M+K]+ 311.94943 161.9
[M+H-H2O]+ 255.98353 150.6
[M+HCOO]- 317.98447 167.3
[M+CH3COO]- 332.00012 187.7
[M+Na-2H]- 293.96094 158.7
[M]+ 272.98572 162.2
[M]- 272.98682 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.