CID 1712058

2-benzylideneheptanal

Structural Information

Molecular Formula
C14H18O
SMILES
CCCCC/C(=C/C1=CC=CC=C1)/C=O
InChI
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-
InChIKey
HMKKIXGYKWDQSV-KAMYIIQDSA-N
Compound name
(2Z)-2-benzylideneheptanal
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

23
References

21564
Patents

202.13577 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.14305 148.1
[M+Na]+ 225.12499 153.9
[M-H]- 201.12849 151.0
[M+NH4]+ 220.16959 167.2
[M+K]+ 241.09893 150.5
[M+H-H2O]+ 185.13303 141.8
[M+HCOO]- 247.13397 170.7
[M+CH3COO]- 261.14962 186.9
[M+Na-2H]- 223.11044 152.5
[M]+ 202.13522 149.2
[M]- 202.13632 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe