CID 8723

2-methyl-1-butanol

Structural Information

Molecular Formula
C5H12O
SMILES
CCC(C)CO
InChI
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChIKey
QPRQEDXDYOZYLA-UHFFFAOYSA-N
Compound name
2-methylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

98
References

57647
Patents

88.08881 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.096086 118.3
[M+Na]+ 111.07803 125.3
[M-H]- 87.081534 117.5
[M+NH4]+ 106.12263 141.6
[M+K]+ 127.05197 125.5
[M+H-H2O]+ 71.086070 114.5
[M+HCOO]- 133.08701 140.2
[M+CH3COO]- 147.10266 164.3
[M+Na-2H]- 109.06348 124.2
[M]+ 88.088261 118.1
[M]- 88.089359 118.1
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