CID 5366234

4-hexen-3-ol

Structural Information

Molecular Formula
C6H12O
SMILES
CCC(/C=C/C)O
InChI
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,5-7H,4H2,1-2H3/b5-3+
InChIKey
KWUXUOPPQQMMIL-HWKANZROSA-N
Compound name
(E)-hex-4-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

482
Patents

100.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 121.6
[M+Na]+ 123.07803 128.6
[M-H]- 99.081534 120.6
[M+NH4]+ 118.12263 144.4
[M+K]+ 139.05197 127.8
[M+H-H2O]+ 83.086070 117.7
[M+HCOO]- 145.08701 143.3
[M+CH3COO]- 159.10266 165.7
[M+Na-2H]- 121.06348 127.0
[M]+ 100.08826 120.9
[M]- 100.08936 120.9
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