CID 5388445

Nsc636342

Structural Information

Molecular Formula
C12H10ClNO2
SMILES
CC/C=C\1/C(=O)OC(=N1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H10ClNO2/c1-2-3-10-12(15)16-11(14-10)8-4-6-9(13)7-5-8/h3-7H,2H2,1H3/b10-3-
InChIKey
KVCHIFCUABPSOQ-KMKOMSMNSA-N
Compound name
(4Z)-2-(4-chlorophenyl)-4-propylidene-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.04001 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04729 149.8
[M+Na]+ 258.02923 160.5
[M-H]- 234.03273 156.3
[M+NH4]+ 253.07383 168.0
[M+K]+ 274.00317 156.3
[M+H-H2O]+ 218.03727 143.5
[M+HCOO]- 280.03821 168.1
[M+CH3COO]- 294.05386 187.8
[M+Na-2H]- 256.01468 153.5
[M]+ 235.03946 153.2
[M]- 235.04056 153.2
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

No patent data available for this compound.