CID 6404

Neopentyl alcohol

Structural Information

Molecular Formula
C5H12O
SMILES
CC(C)(C)CO
InChI
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
InChIKey
KPSSIOMAKSHJJG-UHFFFAOYSA-N
Compound name
2,2-dimethylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

34
References

46702
Patents

88.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.096086 117.4
[M+Na]+ 111.07803 127.9
[M+NH4]+ 106.12263 125.9
[M+K]+ 127.05197 123.2
[M-H]- 87.081534 116.5
[M+Na-2H]- 109.06348 121.7
[M]+ 88.088261 118.5
[M]- 88.089359 118.5
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