CID 3018619

12-methyltridecanal

Structural Information

Molecular Formula
C14H28O
SMILES
CC(C)CCCCCCCCCCC=O
InChI
InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3
InChIKey
OQWNKUAZQSLNSR-UHFFFAOYSA-N
Compound name
12-methyltridecanal
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

702
Patents

212.21402 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.221296 157.6
[M+Na]+ 235.203238 161.6
[M-H]- 211.206744 156.6
[M+NH4]+ 230.247843 176.6
[M+K]+ 251.177178 159.7
[M+H-H2O]+ 195.211280 151.9
[M+HCOO]- 257.212221 178.2
[M+CH3COO]- 271.227871 193.4
[M+Na-2H]- 233.188686 159.2
[M]+ 212.21347142 162.1
[M]- 212.21456858 162.1
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