CID 74144

1604-29-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

549
Patents

126.06808 Da
Monoisotopic Mass

0.8
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

literature stripe

Patent stripe

patents stripe