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
2
Annotation Hits

0
References

107
Patents

156.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.158686 139.3
[M+Na]+ 179.140628 144.5
[M-H]- 155.144134 139.2
[M+NH4]+ 174.185233 160.4
[M+K]+ 195.114568 144.6
[M+H-H2O]+ 139.148670 134.6
[M+HCOO]- 201.149611 159.3
[M+CH3COO]- 215.165261 183.0
[M+Na-2H]- 177.126076 140.6
[M]+ 156.15086142 140.9
[M]- 156.15195858 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