CID 107378

2,2,4-trimethyl-3-pentanol

Structural Information

Molecular Formula
C8H18O
SMILES
CC(C)C(C(C)(C)C)O
InChI
InChI=1S/C8H18O/c1-6(2)7(9)8(3,4)5/h6-7,9H,1-5H3
InChIKey
AXINNNJHLJWMTC-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

351
Patents

130.13577 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.143046 131.2
[M+Na]+ 153.124988 137.4
[M-H]- 129.128494 130.4
[M+NH4]+ 148.169593 153.1
[M+K]+ 169.098928 137.6
[M+H-H2O]+ 113.133030 127.8
[M+HCOO]- 175.133971 149.7
[M+CH3COO]- 189.149621 173.9
[M+Na-2H]- 151.110436 135.0
[M]+ 130.13522142 131.0
[M]- 130.13631858 131.0
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