CID 13362454

3-pentynoic acid, 2-cyclopentyl-2-hydroxy-, (1-methyl-3-pyrrolin-3-yl)methyl ester

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC#CC(C1CCCC1)(C(=O)OCC2=CCN(C2)C)O
InChI
InChI=1S/C16H23NO3/c1-3-9-16(19,14-6-4-5-7-14)15(18)20-12-13-8-10-17(2)11-13/h8,14,19H,4-7,10-12H2,1-2H3
InChIKey
DUCFXMMKJUGMPQ-UHFFFAOYSA-N
Compound name
(1-methyl-2,5-dihydropyrrol-3-yl)methyl 2-cyclopentyl-2-hydroxypent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 170.7
[M+Na]+ 300.15702 177.2
[M-H]- 276.16052 171.9
[M+NH4]+ 295.20162 185.8
[M+K]+ 316.13096 172.2
[M+H-H2O]+ 260.16506 157.8
[M+HCOO]- 322.16600 181.9
[M+CH3COO]- 336.18165 200.7
[M+Na-2H]- 298.14247 168.0
[M]+ 277.16725 163.2
[M]- 277.16835 163.2
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.