CID 545941

2-isopropyl-5-methyl-1-heptanol

Structural Information

Molecular Formula
C11H24O
SMILES
CCC(C)CCC(CO)C(C)C
InChI
InChI=1S/C11H24O/c1-5-10(4)6-7-11(8-12)9(2)3/h9-12H,5-8H2,1-4H3
InChIKey
QKPITXQYXIOHTB-UHFFFAOYSA-N
Compound name
5-methyl-2-propan-2-ylheptan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

172.18271 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.189986 146.7
[M+Na]+ 195.171928 150.8
[M-H]- 171.175434 145.0
[M+NH4]+ 190.216533 166.6
[M+K]+ 211.145868 150.3
[M+H-H2O]+ 155.179970 141.9
[M+HCOO]- 217.180911 164.6
[M+CH3COO]- 231.196561 184.2
[M+Na-2H]- 193.157376 146.8
[M]+ 172.18216142 147.5
[M]- 172.18325858 147.5
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