CID 12296

4-methyl-1-pentanol

Structural Information

Molecular Formula
C6H14O
SMILES
CC(C)CCCO
InChI
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
InChIKey
PCWGTDULNUVNBN-UHFFFAOYSA-N
Compound name
4-methylpentan-1-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

33
References

28822
Patents

102.10446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.11174 123.0
[M+Na]+ 125.09368 129.6
[M-H]- 101.09718 122.0
[M+NH4]+ 120.13828 145.7
[M+K]+ 141.06762 129.5
[M+H-H2O]+ 85.101720 119.0
[M+HCOO]- 147.10266 144.5
[M+CH3COO]- 161.11831 167.4
[M+Na-2H]- 123.07913 128.4
[M]+ 102.10391 123.2
[M]- 102.10501 123.2
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