CID 24846929

2-thiophenecarboxylic acid, 3-(2,5-dimethyl-1-pyrrolyl)propyl ester

Structural Information

Molecular Formula
C14H17NO2S
SMILES
CC1=CC=C(N1CCCOC(=O)C2=CC=CS2)C
InChI
InChI=1S/C14H17NO2S/c1-11-6-7-12(2)15(11)8-4-9-17-14(16)13-5-3-10-18-13/h3,5-7,10H,4,8-9H2,1-2H3
InChIKey
CCZCWAYEVADLRI-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)propyl thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.098 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.105276 161.3
[M+Na]+ 286.087218 171.3
[M-H]- 262.090724 168.2
[M+NH4]+ 281.131823 181.5
[M+K]+ 302.061158 168.2
[M+H-H2O]+ 246.095260 154.9
[M+HCOO]- 308.096201 182.1
[M+CH3COO]- 322.111851 193.9
[M+Na-2H]- 284.072666 159.5
[M]+ 263.09745142 168.8
[M]- 263.09854858 168.8
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.