CID 85601

3-methylbuta-1,3-dien-2-yl acetate

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(=C)C(=C)OC(=O)C
InChI
InChI=1S/C7H10O2/c1-5(2)6(3)9-7(4)8/h1,3H2,2,4H3
InChIKey
IPFWQVCMDDZCMA-UHFFFAOYSA-N
Compound name
3-methylbuta-1,3-dien-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

126.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 124.8
[M+Na]+ 149.057298 132.0
[M-H]- 125.060804 125.4
[M+NH4]+ 144.101903 147.0
[M+K]+ 165.031238 132.0
[M+H-H2O]+ 109.065340 120.7
[M+HCOO]- 171.066281 146.4
[M+CH3COO]- 185.081931 173.3
[M+Na-2H]- 147.042746 127.8
[M]+ 126.06753142 125.3
[M]- 126.06862858 125.3
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