CID 123525

3-methyl-4-penten-1-ol

Structural Information

Molecular Formula
C6H12O
SMILES
CC(CCO)C=C
InChI
InChI=1S/C6H12O/c1-3-6(2)4-5-7/h3,6-7H,1,4-5H2,2H3
InChIKey
VTCQTYOGWYLVES-UHFFFAOYSA-N
Compound name
3-methylpent-4-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

542
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 121.4
[M+Na]+ 123.07803 128.3
[M-H]- 99.081534 120.4
[M+NH4]+ 118.12263 144.1
[M+K]+ 139.05197 127.5
[M+H-H2O]+ 83.086070 117.5
[M+HCOO]- 145.08701 143.1
[M+CH3COO]- 159.10266 166.4
[M+Na-2H]- 121.06348 126.8
[M]+ 100.08826 120.8
[M]- 100.08936 120.8
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