CID 45054404

5-[4-(2-methylpropyl)phenyl]-3-isoxazolemethanol

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC(C)CC1=CC=C(C=C1)C2=CC(=NO2)CO
InChI
InChI=1S/C14H17NO2/c1-10(2)7-11-3-5-12(6-4-11)14-8-13(9-16)15-17-14/h3-6,8,10,16H,7,9H2,1-2H3
InChIKey
NJFWCDXRLPZZPQ-UHFFFAOYSA-N
Compound name
[5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.12593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 153.0
[M+Na]+ 254.11515 160.8
[M-H]- 230.11865 158.0
[M+NH4]+ 249.15975 169.6
[M+K]+ 270.08909 158.5
[M+H-H2O]+ 214.12319 145.9
[M+HCOO]- 276.12413 173.9
[M+CH3COO]- 290.13978 189.1
[M+Na-2H]- 252.10060 156.2
[M]+ 231.12538 155.2
[M]- 231.12648 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.