CID 2776515

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

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
CC1=NOC(=C1C(=O)Cl)C2=CC=CC=C2
InChI
InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(15-13-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
YVFYIVAJRVFJHR-UHFFFAOYSA-N
Compound name
3-methyl-5-phenyl-1,2-oxazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

221.02435 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03163 144.4
[M+Na]+ 244.01357 154.9
[M-H]- 220.01707 151.1
[M+NH4]+ 239.05817 162.9
[M+K]+ 259.98751 151.9
[M+H-H2O]+ 204.02161 138.1
[M+HCOO]- 266.02255 163.3
[M+CH3COO]- 280.03820 185.6
[M+Na-2H]- 241.99902 149.1
[M]+ 221.02380 148.7
[M]- 221.02490 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

No literature data available for this compound.

Patent stripe

patents stripe