CID 155858680

3-tert-butyl-5-(chloromethyl)-5-methyl-4,5-dihydro-1,2-oxazole

Structural Information

Molecular Formula
C9H16ClNO
SMILES
CC1(CC(=NO1)C(C)(C)C)CCl
InChI
InChI=1S/C9H16ClNO/c1-8(2,3)7-5-9(4,6-10)12-11-7/h5-6H2,1-4H3
InChIKey
JKVXXLNMTYZKPE-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

189.09204 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.09932 139.7
[M+Na]+ 212.08126 149.1
[M-H]- 188.08476 142.8
[M+NH4]+ 207.12586 161.9
[M+K]+ 228.05520 147.6
[M+H-H2O]+ 172.08930 135.8
[M+HCOO]- 234.09024 155.3
[M+CH3COO]- 248.10589 180.6
[M+Na-2H]- 210.06671 146.3
[M]+ 189.09149 143.2
[M]- 189.09259 143.2
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

patents stripe