CID 85977048

1,4-dimethyl-2,3-dihydro-1h-azulen-6-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC1CCC2=C1C=CC(=O)C=C2C
InChI
InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3
InChIKey
MDFATIDEXXOYPV-UHFFFAOYSA-N
Compound name
1,4-dimethyl-2,3-dihydro-1H-azulen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 133.5
[M+Na]+ 197.09368 141.3
[M-H]- 173.09718 139.8
[M+NH4]+ 192.13828 155.9
[M+K]+ 213.06762 141.9
[M+H-H2O]+ 157.10172 130.1
[M+HCOO]- 219.10266 155.9
[M+CH3COO]- 233.11831 184.4
[M+Na-2H]- 195.07913 137.7
[M]+ 174.10391 131.3
[M]- 174.10501 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.