CID 6454326

Isohexadecanal

Structural Information

Molecular Formula
C16H32O
SMILES
CC(C)CCCCCCCCCCCCC=O
InChI
InChI=1S/C16H32O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h15-16H,3-14H2,1-2H3
InChIKey
IKBYSGSLCRPWRO-UHFFFAOYSA-N
Compound name
14-methylpentadecanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

656
Patents

240.24532 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.252596 166.8
[M+Na]+ 263.234538 170.0
[M-H]- 239.238044 165.3
[M+NH4]+ 258.279143 184.6
[M+K]+ 279.208478 167.4
[M+H-H2O]+ 223.242580 160.6
[M+HCOO]- 285.243521 186.7
[M+CH3COO]- 299.259171 199.4
[M+Na-2H]- 261.219986 167.3
[M]+ 240.24477142 172.0
[M]- 240.24586858 172.0
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