CID 119678

3-methylheptanal

Structural Information

Molecular Formula
C8H16O
SMILES
CCCCC(C)CC=O
InChI
InChI=1S/C8H16O/c1-3-4-5-8(2)6-7-9/h7-8H,3-6H2,1-2H3
InChIKey
KKFRYFDYAVLCHJ-UHFFFAOYSA-N
Compound name
3-methylheptanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

232
Patents

128.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 129.5
[M+Na]+ 151.10934 140.0
[M+NH4]+ 146.15394 137.7
[M+K]+ 167.08328 133.8
[M-H]- 127.11284 129.2
[M+Na-2H]- 149.09479 133.3
[M]+ 128.11957 130.7
[M]- 128.12067 130.7
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