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
2
Annotation Hits

1
References

444
Patents

116.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.127396 127.9
[M+Na]+ 139.109338 133.9
[M-H]- 115.112844 126.8
[M+NH4]+ 134.153943 150.0
[M+K]+ 155.083278 133.9
[M+H-H2O]+ 99.117380 123.8
[M+HCOO]- 161.118321 148.1
[M+CH3COO]- 175.133971 171.3
[M+Na-2H]- 137.094786 131.4
[M]+ 116.11957142 127.8
[M]- 116.12066858 127.8
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