CID 24846929

Brn 0225389

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]+ 264.10528 161.7
[M+Na]+ 286.08722 173.1
[M+NH4]+ 281.13182 169.7
[M+K]+ 302.06116 168.0
[M-H]- 262.09072 164.1
[M+Na-2H]- 284.07267 167.1
[M]+ 263.09745 164.4
[M]- 263.09855 164.4
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.