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]+ 174.068026 135.9
[M+Na]+ 196.049968 145.9
[M-H]- 172.053474 139.2
[M+NH4]+ 191.094573 156.8
[M+K]+ 212.023908 144.2
[M+H-H2O]+ 156.058010 131.2
[M+HCOO]- 218.058951 153.2
[M+CH3COO]- 232.074601 177.7
[M+Na-2H]- 194.035416 142.6
[M]+ 173.06020142 140.2
[M]- 173.06129858 140.2
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.