CID 77138

1-butoxy-2-methylpropan-2-ol

Structural Information

Molecular Formula
C8H18O2
SMILES
CCCCOCC(C)(C)O
InChI
InChI=1S/C8H18O2/c1-4-5-6-10-7-8(2,3)9/h9H,4-7H2,1-3H3
InChIKey
JCALRHVFTLBTOZ-UHFFFAOYSA-N
Compound name
1-butoxy-2-methylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

458
Patents

146.13068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 134.8
[M+Na]+ 169.119898 141.3
[M-H]- 145.123404 133.7
[M+NH4]+ 164.164503 156.0
[M+K]+ 185.093838 141.0
[M+H-H2O]+ 129.127940 130.9
[M+HCOO]- 191.128881 155.4
[M+CH3COO]- 205.144531 174.9
[M+Na-2H]- 167.105346 141.0
[M]+ 146.13013142 137.4
[M]- 146.13122858 137.4
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