CID 59420162

Methyl 3-cyclopentylprop-2-ynoate

Structural Information

Molecular Formula
C9H12O2
SMILES
COC(=O)C#CC1CCCC1
InChI
InChI=1S/C9H12O2/c1-11-9(10)7-6-8-4-2-3-5-8/h8H,2-5H2,1H3
InChIKey
IIHASSVJROUZJO-UHFFFAOYSA-N
Compound name
methyl 3-cyclopentylprop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

152.08372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 134.8
[M+Na]+ 175.07294 143.5
[M-H]- 151.07644 136.6
[M+NH4]+ 170.11754 155.1
[M+K]+ 191.04688 140.4
[M+H-H2O]+ 135.08098 123.5
[M+HCOO]- 197.08192 151.4
[M+CH3COO]- 211.09757 181.6
[M+Na-2H]- 173.05839 137.0
[M]+ 152.08317 128.1
[M]- 152.08427 128.1
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

patents stripe