CID 112061

3-methyldodecanal

Structural Information

Molecular Formula
C13H26O
SMILES
CCCCCCCCCC(C)CC=O
InChI
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-13(2)11-12-14/h12-13H,3-11H2,1-2H3
InChIKey
DMUYDOMEUFYLKM-UHFFFAOYSA-N
Compound name
3-methyldodecanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

198.19836 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.20564 153.0
[M+Na]+ 221.18758 157.4
[M-H]- 197.19108 152.2
[M+NH4]+ 216.23218 172.6
[M+K]+ 237.16152 155.7
[M+H-H2O]+ 181.19562 147.5
[M+HCOO]- 243.19656 174.0
[M+CH3COO]- 257.21221 190.4
[M+Na-2H]- 219.17303 155.1
[M]+ 198.19781 157.1
[M]- 198.19891 157.1
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