CID 119031683

5-(chloromethyl)-4-methyl-2-(propan-2-yl)-1,3-oxazole

Structural Information

Molecular Formula
C8H12ClNO
SMILES
CC1=C(OC(=N1)C(C)C)CCl
InChI
InChI=1S/C8H12ClNO/c1-5(2)8-10-6(3)7(4-9)11-8/h5H,4H2,1-3H3
InChIKey
BXLIOMMDBGHAAN-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.06075 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.068026 135.3
[M+Na]+ 196.049968 145.4
[M-H]- 172.053474 138.6
[M+NH4]+ 191.094573 156.2
[M+K]+ 212.023908 143.7
[M+H-H2O]+ 156.058010 130.3
[M+HCOO]- 218.058951 153.1
[M+CH3COO]- 232.074601 180.0
[M+Na-2H]- 194.035416 139.4
[M]+ 173.06020142 139.9
[M]- 173.06129858 139.9
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.