CID 5388463

Nsc636409

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
CC1=N/C(=C\C2=CC(=CC=C2)Cl)/C(=O)O1
InChI
InChI=1S/C11H8ClNO2/c1-7-13-10(11(14)15-7)6-8-3-2-4-9(12)5-8/h2-6H,1H3/b10-6-
InChIKey
PPAQRXQTAMCHKR-POHAHGRESA-N
Compound name
(4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

221.02435 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 145.1
[M+Na]+ 244.013568 156.2
[M-H]- 220.017074 151.7
[M+NH4]+ 239.058173 163.8
[M+K]+ 259.987508 152.2
[M+H-H2O]+ 204.021610 139.0
[M+HCOO]- 266.022551 163.7
[M+CH3COO]- 280.038201 184.8
[M+Na-2H]- 241.999016 149.3
[M]+ 221.02380142 148.1
[M]- 221.02489858 148.1
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