CID 18458636

(1e)-1-methoxy-4-methylpent-1-en-3-one

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)C(=O)/C=C/OC
InChI
InChI=1S/C7H12O2/c1-6(2)7(8)4-5-9-3/h4-6H,1-3H3/b5-4+
InChIKey
PKXGXOKZMDITQP-SNAWJCMRSA-N
Compound name
(E)-1-methoxy-4-methylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

128.08372 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.7
[M+Na]+ 151.07294 133.8
[M-H]- 127.07644 127.2
[M+NH4]+ 146.11754 149.0
[M+K]+ 167.04688 134.1
[M+H-H2O]+ 111.08098 122.5
[M+HCOO]- 173.08192 149.2
[M+CH3COO]- 187.09757 173.3
[M+Na-2H]- 149.05839 131.0
[M]+ 128.08317 128.6
[M]- 128.08427 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