CID 140185

2-methylhexa-1,5-dien-3-ol

Structural Information

Molecular Formula
C7H12O
SMILES
CC(=C)C(CC=C)O
InChI
InChI=1S/C7H12O/c1-4-5-7(8)6(2)3/h4,7-8H,1-2,5H2,3H3
InChIKey
RXPIKCXXXVLDLD-UHFFFAOYSA-N
Compound name
2-methylhexa-1,5-dien-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

112.08881 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.096086 124.5
[M+Na]+ 135.078028 131.1
[M-H]- 111.081534 123.5
[M+NH4]+ 130.122633 146.6
[M+K]+ 151.051968 129.9
[M+H-H2O]+ 95.086070 120.6
[M+HCOO]- 157.087011 145.2
[M+CH3COO]- 171.102661 169.3
[M+Na-2H]- 133.063476 128.2
[M]+ 112.08826142 123.0
[M]- 112.08935858 123.0
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