CID 11991

4-methylhexan-3-ol

Structural Information

Molecular Formula
C7H16O
SMILES
CCC(C)C(CC)O
InChI
InChI=1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3
InChIKey
NZPGYIBESMMUFU-UHFFFAOYSA-N
Compound name
4-methylhexan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

381
Patents

116.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.12740 126.6
[M+Na]+ 139.10934 136.3
[M+NH4]+ 134.15394 134.7
[M+K]+ 155.08328 131.6
[M-H]- 115.11284 125.9
[M+Na-2H]- 137.09479 129.8
[M]+ 116.11957 127.6
[M]- 116.12067 127.6
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

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