CID 3073862

153686-93-2

Structural Information

Molecular Formula
C11H17NO2S
SMILES
CCOC(=O)C(CS)N1C(=CC=C1C)C
InChI
InChI=1S/C11H17NO2S/c1-4-14-11(13)10(7-15)12-8(2)5-6-9(12)3/h5-6,10,15H,4,7H2,1-3H3
InChIKey
ODUSVQLYSHDKDS-UHFFFAOYSA-N
Compound name
ethyl 2-(2,5-dimethylpyrrol-1-yl)-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10528 151.6
[M+Na]+ 250.08722 160.0
[M-H]- 226.09072 154.5
[M+NH4]+ 245.13182 171.4
[M+K]+ 266.06116 158.3
[M+H-H2O]+ 210.09526 145.7
[M+HCOO]- 272.09620 168.3
[M+CH3COO]- 286.11185 190.3
[M+Na-2H]- 248.07267 149.5
[M]+ 227.09745 157.5
[M]- 227.09855 157.5
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.