CID 50742546

3-(3,5-dimethylisoxazol-4-yl)propanoyl chloride

Structural Information

Molecular Formula
C8H10ClNO2
SMILES
CC1=C(C(=NO1)C)CCC(=O)Cl
InChI
InChI=1S/C8H10ClNO2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3
InChIKey
RNDWGRIZQAVFKZ-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

187.04001 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.047286 136.9
[M+Na]+ 210.029228 147.3
[M-H]- 186.032734 140.3
[M+NH4]+ 205.073833 157.2
[M+K]+ 226.003168 145.5
[M+H-H2O]+ 170.037270 131.9
[M+HCOO]- 232.038211 155.3
[M+CH3COO]- 246.053861 181.1
[M+Na-2H]- 208.014676 141.1
[M]+ 187.03946142 142.3
[M]- 187.04055858 142.3
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