CID 13519

3-methyl-1-penten-3-ol

Structural Information

Molecular Formula
C6H12O
SMILES
CCC(C)(C=C)O
InChI
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
InChIKey
HFYAEUXHCMTPOL-UHFFFAOYSA-N
Compound name
3-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2619
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 120.7
[M+Na]+ 123.07803 128.3
[M-H]- 99.081534 120.0
[M+NH4]+ 118.12263 143.6
[M+K]+ 139.05197 127.5
[M+H-H2O]+ 83.086070 117.5
[M+HCOO]- 145.08701 141.9
[M+CH3COO]- 159.10266 165.8
[M+Na-2H]- 121.06348 128.0
[M]+ 100.08826 120.4
[M]- 100.08936 120.4
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