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

68
Patents

152.08372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 134.8
[M+Na]+ 175.072938 143.5
[M-H]- 151.076444 136.6
[M+NH4]+ 170.117543 155.1
[M+K]+ 191.046878 140.4
[M+H-H2O]+ 135.080980 123.5
[M+HCOO]- 197.081921 151.4
[M+CH3COO]- 211.097571 181.6
[M+Na-2H]- 173.058386 137.0
[M]+ 152.08317142 128.1
[M]- 152.08426858 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