CID 3070532

Brn 5090068

Structural Information

Molecular Formula
C17H19ClO3
SMILES
CC1=C(C2(CCCCC2)OC1=O)C(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H19ClO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKey
XSLSAXKPTOACNO-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10226 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10954 170.4
[M+Na]+ 329.09148 177.7
[M-H]- 305.09498 178.4
[M+NH4]+ 324.13608 188.2
[M+K]+ 345.06542 173.3
[M+H-H2O]+ 289.09952 164.8
[M+HCOO]- 351.10046 183.0
[M+CH3COO]- 365.11611 181.6
[M+Na-2H]- 327.07693 171.0
[M]+ 306.10171 169.3
[M]- 306.10281 169.3
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.