CID 2736581

3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

Structural Information

Molecular Formula
C11H6Cl2FNO2
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)Cl
InChI
InChI=1S/C11H6Cl2FNO2/c1-5-8(11(13)16)10(15-17-5)9-6(12)3-2-4-7(9)14/h2-4H,1H3
InChIKey
XJCUKCOLGJDGGN-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

272.97595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.98323 152.5
[M+Na]+ 295.96517 165.0
[M-H]- 271.96867 157.6
[M+NH4]+ 291.00977 169.7
[M+K]+ 311.93911 160.2
[M+H-H2O]+ 255.97321 146.1
[M+HCOO]- 317.97415 165.0
[M+CH3COO]- 331.98980 195.2
[M+Na-2H]- 293.95062 154.4
[M]+ 272.97540 157.5
[M]- 272.97650 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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