CID 85624

5-methyl-3-phenylisoxazole-4-carbonyl chloride

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)Cl
InChI
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
HXEVQMXCHCDPSO-UHFFFAOYSA-N
Compound name
5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

279
Patents

221.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 144.4
[M+Na]+ 244.013568 154.9
[M-H]- 220.017074 151.1
[M+NH4]+ 239.058173 162.9
[M+K]+ 259.987508 151.9
[M+H-H2O]+ 204.021610 138.1
[M+HCOO]- 266.022551 163.3
[M+CH3COO]- 280.038201 185.6
[M+Na-2H]- 241.999016 149.1
[M]+ 221.02380142 148.7
[M]- 221.02489858 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe