CID 5076482

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

Structural Information

Molecular Formula
C12H12ClNO
SMILES
CC1=CC(=CC=C1)C2=NC(=C(O2)C)CCl
InChI
InChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3
InChIKey
CZFJTOSWONKWDN-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

221.06075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.068026 146.8
[M+Na]+ 244.049968 158.0
[M-H]- 220.053474 153.5
[M+NH4]+ 239.094573 165.8
[M+K]+ 260.023908 154.2
[M+H-H2O]+ 204.058010 140.5
[M+HCOO]- 266.058951 165.9
[M+CH3COO]- 280.074601 187.7
[M+Na-2H]- 242.035416 151.4
[M]+ 221.06020142 151.7
[M]- 221.06129858 151.7
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