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

4
Patents

187.04001 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04729 136.9
[M+Na]+ 210.02923 147.3
[M-H]- 186.03273 140.3
[M+NH4]+ 205.07383 157.2
[M+K]+ 226.00317 145.5
[M+H-H2O]+ 170.03727 131.9
[M+HCOO]- 232.03821 155.3
[M+CH3COO]- 246.05386 181.1
[M+Na-2H]- 208.01468 141.1
[M]+ 187.03946 142.3
[M]- 187.04056 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