CID 15186997

Methyl 2,2-dimethylbut-3-ynoate

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(C)(C#C)C(=O)OC
InChI
InChI=1S/C7H10O2/c1-5-7(2,3)6(8)9-4/h1H,2-4H3
InChIKey
JALDGRUZXZRJGJ-UHFFFAOYSA-N
Compound name
methyl 2,2-dimethylbut-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

126.06808 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 126.4
[M+Na]+ 149.05730 136.1
[M-H]- 125.06080 126.6
[M+NH4]+ 144.10190 146.5
[M+K]+ 165.03124 135.7
[M+H-H2O]+ 109.06534 116.7
[M+HCOO]- 171.06628 142.8
[M+CH3COO]- 185.08193 181.2
[M+Na-2H]- 147.04275 131.8
[M]+ 126.06753 123.1
[M]- 126.06863 123.1
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