CID 499045

Nsc649310

Structural Information

Molecular Formula
C13H16O3
SMILES
C1CC2C(C1C3OCCO3)C=CC=CC2=O
InChI
InChI=1S/C13H16O3/c14-12-4-2-1-3-9-10(12)5-6-11(9)13-15-7-8-16-13/h1-4,9-11,13H,5-8H2
InChIKey
QWEIKVXIKKYPBH-UHFFFAOYSA-N
Compound name
1-(1,3-dioxolan-2-yl)-2,3,3a,8a-tetrahydro-1H-azulen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 146.3
[M+Na]+ 243.09916 151.0
[M-H]- 219.10266 155.5
[M+NH4]+ 238.14376 164.9
[M+K]+ 259.07310 152.9
[M+H-H2O]+ 203.10720 142.4
[M+HCOO]- 265.10814 164.7
[M+CH3COO]- 279.12379 158.7
[M+Na-2H]- 241.08461 148.6
[M]+ 220.10939 142.0
[M]- 220.11049 142.0
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.