CID 5387536

Nsc624440

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=N/C(=C\C2=CC=CC=C2OC)/C(=O)O1
InChI
InChI=1S/C12H11NO3/c1-8-13-10(12(14)16-8)7-9-5-3-4-6-11(9)15-2/h3-7H,1-2H3/b10-7-
InChIKey
HSKVPAFMAZDKCS-YFHOEESVSA-N
Compound name
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

217.0739 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 144.7
[M+Na]+ 240.06312 154.6
[M-H]- 216.06662 151.5
[M+NH4]+ 235.10772 162.8
[M+K]+ 256.03706 152.8
[M+H-H2O]+ 200.07116 138.0
[M+HCOO]- 262.07210 168.0
[M+CH3COO]- 276.08775 186.1
[M+Na-2H]- 238.04857 149.2
[M]+ 217.07335 147.6
[M]- 217.07445 147.6
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

patents stripe