CID 16038066

857288-55-2

Structural Information

Molecular Formula
C17H18O2
SMILES
CC1=CC(=C(C=C1)OC)C(CC=O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O2/c1-13-8-9-17(19-2)16(12-13)15(10-11-18)14-6-4-3-5-7-14/h3-9,11-12,15H,10H2,1-2H3
InChIKey
PUCVWRXHWYQOFA-UHFFFAOYSA-N
Compound name
3-(2-methoxy-5-methylphenyl)-3-phenylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

254.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13796 158.7
[M+Na]+ 277.11990 165.8
[M-H]- 253.12340 165.4
[M+NH4]+ 272.16450 175.7
[M+K]+ 293.09384 162.3
[M+H-H2O]+ 237.12794 151.0
[M+HCOO]- 299.12888 181.7
[M+CH3COO]- 313.14453 197.4
[M+Na-2H]- 275.10535 162.5
[M]+ 254.13013 161.1
[M]- 254.13123 161.1
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

patents stripe