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

88
Patents

253.04088 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 153.4
[M+Na]+ 276.03010 164.4
[M-H]- 252.03360 156.6
[M+NH4]+ 271.07470 172.3
[M+K]+ 292.00404 160.9
[M+H-H2O]+ 236.03814 148.3
[M+HCOO]- 298.03908 170.2
[M+CH3COO]- 312.05473 187.0
[M+Na-2H]- 274.01555 157.3
[M]+ 253.04033 159.3
[M]- 253.04143 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