CID 78879

3-methyl-3-butenyl acetate

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=C)CCOC(=O)C
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3
InChIKey
OCUAPVNNQFAQSM-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

775
Patents

128.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 126.7
[M+Na]+ 151.072938 133.8
[M-H]- 127.076444 127.2
[M+NH4]+ 146.117543 149.0
[M+K]+ 167.046878 134.1
[M+H-H2O]+ 111.080980 122.5
[M+HCOO]- 173.081921 149.2
[M+CH3COO]- 187.097571 173.3
[M+Na-2H]- 149.058386 131.0
[M]+ 128.08317142 128.6
[M]- 128.08426858 128.6
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