CID 137963997

Butyl 3-sulfanyl-1h-indole-2-carboxylate

Structural Information

Molecular Formula
C13H15NO2S
SMILES
CCCCOC(=O)C1=C(C2=CC=CC=C2N1)S
InChI
InChI=1S/C13H15NO2S/c1-2-3-8-16-13(15)11-12(17)9-6-4-5-7-10(9)14-11/h4-7,14,17H,2-3,8H2,1H3
InChIKey
ULXOIFQMMUIZJT-UHFFFAOYSA-N
Compound name
butyl 3-sulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.08235 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 155.2
[M+Na]+ 272.07157 165.1
[M-H]- 248.07507 157.9
[M+NH4]+ 267.11617 174.6
[M+K]+ 288.04551 160.6
[M+H-H2O]+ 232.07961 149.4
[M+HCOO]- 294.08055 172.3
[M+CH3COO]- 308.09620 189.9
[M+Na-2H]- 270.05702 156.9
[M]+ 249.08180 160.9
[M]- 249.08290 160.9
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.