CID 735868

Methyl 5-(methylsulfonyl)-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C11H11NO4S
SMILES
COC(=O)C1=CC2=C(N1)C=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3
InChIKey
NVOKZHQKGPZQFP-UHFFFAOYSA-N
Compound name
methyl 5-methylsulfonyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

253.04088 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.048156 153.4
[M+Na]+ 276.030098 164.4
[M-H]- 252.033604 156.6
[M+NH4]+ 271.074703 172.3
[M+K]+ 292.004038 160.9
[M+H-H2O]+ 236.038140 148.3
[M+HCOO]- 298.039081 170.2
[M+CH3COO]- 312.054731 187.0
[M+Na-2H]- 274.015546 157.3
[M]+ 253.04033142 159.3
[M]- 253.04142858 159.3
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