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 161.3
[M+Na]+ 286.08722 171.3
[M-H]- 262.09072 168.2
[M+NH4]+ 281.13182 181.5
[M+K]+ 302.06116 168.2
[M+H-H2O]+ 246.09526 154.9
[M+HCOO]- 308.09620 182.1
[M+CH3COO]- 322.11185 193.9
[M+Na-2H]- 284.07267 159.5
[M]+ 263.09745 168.8
[M]- 263.09855 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.