CID 3017702

2-isopropyl-5-methylhexanal

Structural Information

Molecular Formula
C10H20O
SMILES
CC(C)CCC(C=O)C(C)C
InChI
InChI=1S/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h7-10H,5-6H2,1-4H3
InChIKey
STZPMOIAPWTLNJ-UHFFFAOYSA-N
Compound name
5-methyl-2-propan-2-ylhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

156.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.15869 139.3
[M+Na]+ 179.14063 144.5
[M-H]- 155.14413 139.2
[M+NH4]+ 174.18523 160.4
[M+K]+ 195.11457 144.6
[M+H-H2O]+ 139.14867 134.6
[M+HCOO]- 201.14961 159.3
[M+CH3COO]- 215.16526 183.0
[M+Na-2H]- 177.12608 140.6
[M]+ 156.15086 140.9
[M]- 156.15196 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe