CID 92629

1-tert-butoxy-2-propanol

Structural Information

Molecular Formula
C7H16O2
SMILES
CC(COC(C)(C)C)O
InChI
InChI=1S/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3
InChIKey
GQCZPFJGIXHZMB-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

10
References

17202
Patents

132.11504 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.122316 130.2
[M+Na]+ 155.104258 137.0
[M-H]- 131.107764 129.4
[M+NH4]+ 150.148863 152.0
[M+K]+ 171.078198 137.4
[M+H-H2O]+ 115.112300 126.6
[M+HCOO]- 177.113241 150.2
[M+CH3COO]- 191.128891 172.0
[M+Na-2H]- 153.089706 135.7
[M]+ 132.11449142 131.7
[M]- 132.11558858 131.7
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