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

414
Patents

159.00871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01599 127.3
[M+Na]+ 181.99793 138.5
[M-H]- 158.00143 131.0
[M+NH4]+ 177.04253 148.6
[M+K]+ 197.97187 137.2
[M+H-H2O]+ 142.00597 122.7
[M+HCOO]- 204.00691 146.3
[M+CH3COO]- 218.02256 175.1
[M+Na-2H]- 179.98338 132.5
[M]+ 159.00816 131.9
[M]- 159.00926 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