CID 138039657

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

Structural Information

Molecular Formula
C8H12ClNO
SMILES
CC(C)(C)C1=NOC=C1CCl
InChI
InChI=1S/C8H12ClNO/c1-8(2,3)7-6(4-9)5-11-10-7/h5H,4H2,1-3H3
InChIKey
ZILCANFCNZPHHO-UHFFFAOYSA-N
Compound name
3-tert-butyl-4-(chloromethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.06075 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.06803 135.2
[M+Na]+ 196.04997 147.9
[M+NH4]+ 191.09457 143.8
[M+K]+ 212.02391 143.9
[M-H]- 172.05347 137.1
[M+Na-2H]- 194.03542 140.7
[M]+ 173.06020 137.9
[M]- 173.06130 137.9
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.