CID 361581

Nsc624762

Structural Information

Molecular Formula
C14H13ClO3
SMILES
CC(=O)C1=C2CCCC3=C(C=C(C(=C32)O1)OC)Cl
InChI
InChI=1S/C14H13ClO3/c1-7(16)13-9-5-3-4-8-10(15)6-11(17-2)14(18-13)12(8)9/h6H,3-5H2,1-2H3
InChIKey
AMXADDHMSMFSKI-UHFFFAOYSA-N
Compound name
1-(9-chloro-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.05533 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06261 156.1
[M+Na]+ 287.04455 167.4
[M-H]- 263.04805 162.3
[M+NH4]+ 282.08915 177.2
[M+K]+ 303.01849 163.9
[M+H-H2O]+ 247.05259 151.6
[M+HCOO]- 309.05353 172.3
[M+CH3COO]- 323.06918 197.6
[M+Na-2H]- 285.03000 160.9
[M]+ 264.05478 163.8
[M]- 264.05588 163.8
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.