CID 2736265

3,5-dimethylisoxazole-4-carbonyl chloride

Structural Information

Molecular Formula
C6H6ClNO2
SMILES
CC1=C(C(=NO1)C)C(=O)Cl
InChI
InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
InChIKey
MPYGFFPGJMGVSW-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

457
Patents

159.00871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.015986 127.3
[M+Na]+ 181.997928 138.5
[M-H]- 158.001434 131.0
[M+NH4]+ 177.042533 148.6
[M+K]+ 197.971868 137.2
[M+H-H2O]+ 142.005970 122.7
[M+HCOO]- 204.006911 146.3
[M+CH3COO]- 218.022561 175.1
[M+Na-2H]- 179.983376 132.5
[M]+ 159.00816142 131.9
[M]- 159.00925858 131.9
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

patents stripe