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]+ 228.105276 151.6
[M+Na]+ 250.087218 160.0
[M-H]- 226.090724 154.5
[M+NH4]+ 245.131823 171.4
[M+K]+ 266.061158 158.3
[M+H-H2O]+ 210.095260 145.7
[M+HCOO]- 272.096201 168.3
[M+CH3COO]- 286.111851 190.3
[M+Na-2H]- 248.072666 149.5
[M]+ 227.09745142 157.5
[M]- 227.09854858 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.