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

47
Patents

221.06075 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.06803 146.8
[M+Na]+ 244.04997 158.0
[M-H]- 220.05347 153.5
[M+NH4]+ 239.09457 165.8
[M+K]+ 260.02391 154.2
[M+H-H2O]+ 204.05801 140.5
[M+HCOO]- 266.05895 165.9
[M+CH3COO]- 280.07460 187.7
[M+Na-2H]- 242.03542 151.4
[M]+ 221.06020 151.7
[M]- 221.06130 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