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]+ 250.089626 155.2
[M+Na]+ 272.071568 165.1
[M-H]- 248.075074 157.9
[M+NH4]+ 267.116173 174.6
[M+K]+ 288.045508 160.6
[M+H-H2O]+ 232.079610 149.4
[M+HCOO]- 294.080551 172.3
[M+CH3COO]- 308.096201 189.9
[M+Na-2H]- 270.057016 156.9
[M]+ 249.08180142 160.9
[M]- 249.08289858 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.