CID 12347118

4-methyloxan-4-ol

Structural Information

Molecular Formula
C6H12O2
SMILES
CC1(CCOCC1)O
InChI
InChI=1S/C6H12O2/c1-6(7)2-4-8-5-3-6/h7H,2-5H2,1H3
InChIKey
DCUYGCJQVJXUHU-UHFFFAOYSA-N
Compound name
4-methyloxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

398
Patents

116.08373 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 122.3
[M+Na]+ 139.07295 128.4
[M-H]- 115.07645 125.0
[M+NH4]+ 134.11755 144.7
[M+K]+ 155.04689 129.3
[M+H-H2O]+ 99.080990 118.2
[M+HCOO]- 161.08193 141.5
[M+CH3COO]- 175.09758 164.2
[M+Na-2H]- 137.05840 130.8
[M]+ 116.08318 118.8
[M]- 116.08428 118.8
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