CID 6447768

100098-73-5

Structural Information

Molecular Formula
C13H13ClN2O3
SMILES
CC1(COC(=N1)/C=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C13H13ClN2O3/c1-13(2)8-19-12(15-13)6-4-9-3-5-10(14)11(7-9)16(17)18/h3-7H,8H2,1-2H3/b6-4+
InChIKey
DUKQUAOMTKBTSY-GQCTYLIASA-N
Compound name
2-[(E)-2-(4-chloro-3-nitrophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.06146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06874 162.1
[M+Na]+ 303.05068 170.9
[M-H]- 279.05418 168.4
[M+NH4]+ 298.09528 179.3
[M+K]+ 319.02462 163.3
[M+H-H2O]+ 263.05872 160.7
[M+HCOO]- 325.05966 180.7
[M+CH3COO]- 339.07531 190.5
[M+Na-2H]- 301.03613 167.9
[M]+ 280.06091 164.1
[M]- 280.06201 164.1
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

No patent data available for this compound.