CID 3084426

3-buten-2-ol, 2-methyl-, acetate

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=O)OC(C)(C)C=C
InChI
InChI=1S/C7H12O2/c1-5-7(3,4)9-6(2)8/h5H,1H2,2-4H3
InChIKey
ZJVWGOLNVKJRDF-UHFFFAOYSA-N
Compound name
2-methylbut-3-en-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

273
Patents

128.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 125.7
[M+Na]+ 151.07294 133.5
[M-H]- 127.07644 126.5
[M+NH4]+ 146.11754 148.2
[M+K]+ 167.04688 133.7
[M+H-H2O]+ 111.08098 122.1
[M+HCOO]- 173.08192 147.7
[M+CH3COO]- 187.09757 172.7
[M+Na-2H]- 149.05839 132.0
[M]+ 128.08317 127.8
[M]- 128.08427 127.8
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