CID 13134461

Methyl 2,2-dimethylpent-4-ynoate

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(C)(CC#C)C(=O)OC
InChI
InChI=1S/C8H12O2/c1-5-6-8(2,3)7(9)10-4/h1H,6H2,2-4H3
InChIKey
NRPMIZFGLVJJOU-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethylpent-4-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 130.4
[M+Na]+ 163.072938 139.9
[M-H]- 139.076444 130.6
[M+NH4]+ 158.117543 150.1
[M+K]+ 179.046878 139.2
[M+H-H2O]+ 123.080980 120.6
[M+HCOO]- 185.081921 146.6
[M+CH3COO]- 199.097571 183.9
[M+Na-2H]- 161.058386 135.4
[M]+ 140.08317142 127.5
[M]- 140.08426858 127.5
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