CID 289575

3,5-dimethyl-4-(hydroxymethyl)isoxazole

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC1=C(C(=NO1)C)CO
InChI
InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3
InChIKey
JISPGFYJPXGNBY-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-1,2-oxazol-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

309
Patents

127.06333 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 122.4
[M+Na]+ 150.05255 132.5
[M-H]- 126.05605 124.8
[M+NH4]+ 145.09715 143.7
[M+K]+ 166.02649 132.5
[M+H-H2O]+ 110.06059 117.3
[M+HCOO]- 172.06153 145.4
[M+CH3COO]- 186.07718 168.5
[M+Na-2H]- 148.03800 128.9
[M]+ 127.06278 124.8
[M]- 127.06388 124.8
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