CID 11752

2,4-dimethyl-3-pentanol

Structural Information

Molecular Formula
C7H16O
SMILES
CC(C)C(C(C)C)O
InChI
InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
InChIKey
BAYAKMPRFGNNFW-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

3337
Patents

116.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.12740 127.8
[M+Na]+ 139.10934 133.6
[M-H]- 115.11284 126.8
[M+NH4]+ 134.15394 149.9
[M+K]+ 155.08328 134.1
[M+H-H2O]+ 99.117380 123.8
[M+HCOO]- 161.11832 147.1
[M+CH3COO]- 175.13397 172.2
[M+Na-2H]- 137.09479 130.1
[M]+ 116.11957 127.0
[M]- 116.12067 127.0
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