CID 5385403

Einecs 288-353-9

Structural Information

Molecular Formula
C15H20O2
SMILES
CCCCC/C(=C\C1=CC=C(C=C1)OC)/C=O
InChI
InChI=1S/C15H20O2/c1-3-4-5-6-14(12-16)11-13-7-9-15(17-2)10-8-13/h7-12H,3-6H2,1-2H3/b14-11+
InChIKey
ULNWJBBIVSQKGC-SDNWHVSQSA-N
Compound name
(2E)-2-[(4-methoxyphenyl)methylidene]heptanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.14633 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 155.3
[M+Na]+ 255.135548 161.5
[M-H]- 231.139054 158.3
[M+NH4]+ 250.180153 173.4
[M+K]+ 271.109488 158.4
[M+H-H2O]+ 215.143590 148.8
[M+HCOO]- 277.144531 177.8
[M+CH3COO]- 291.160181 193.0
[M+Na-2H]- 253.120996 158.4
[M]+ 232.14578142 158.6
[M]- 232.14687858 158.6
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.