CID 85597

3-methoxycyclohex-2-en-1-one

Structural Information

Molecular Formula
C7H10O2
SMILES
COC1=CC(=O)CCC1
InChI
InChI=1S/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3
InChIKey
JFTPIEHHCQPVCS-UHFFFAOYSA-N
Compound name
3-methoxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

208
Patents

126.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 122.5
[M+Na]+ 149.057298 129.9
[M-H]- 125.060804 126.2
[M+NH4]+ 144.101903 144.8
[M+K]+ 165.031238 129.5
[M+H-H2O]+ 109.065340 117.5
[M+HCOO]- 171.066281 145.6
[M+CH3COO]- 185.081931 170.2
[M+Na-2H]- 147.042746 129.3
[M]+ 126.06753142 121.5
[M]- 126.06862858 121.5
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