CID 29644

2-isopropyl-4,5-dimethyloxazole

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1=C(OC(=N1)C(C)C)C
InChI
InChI=1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
InChIKey
OHMVVHYBMWXHSY-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-propan-2-yl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

139.09972 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.1
[M+Na]+ 162.088938 137.6
[M-H]- 138.092444 131.7
[M+NH4]+ 157.133543 149.7
[M+K]+ 178.062878 138.0
[M+H-H2O]+ 122.096980 122.8
[M+HCOO]- 184.097921 150.8
[M+CH3COO]- 198.113571 176.1
[M+Na-2H]- 160.074386 132.9
[M]+ 139.09917142 131.1
[M]- 139.10026858 131.1
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