CID 6447772

Oxazole, 4,5-dihydro-4,4-dimethyl-2-(2-(3,5-dinitrophenyl)ethenyl)-, monohydrochloride, (e)-

Structural Information

Molecular Formula
C13H13N3O5
SMILES
CC1(COC(=N1)/C=C/C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C13H13N3O5/c1-13(2)8-21-12(14-13)4-3-9-5-10(15(17)18)7-11(6-9)16(19)20/h3-7H,8H2,1-2H3/b4-3+
InChIKey
CGQDGONTTHPJJB-ONEGZZNKSA-N
Compound name
2-[(E)-2-(3,5-dinitrophenyl)ethenyl]-4,4-dimethyl-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.092776 166.5
[M+Na]+ 314.074718 172.5
[M-H]- 290.078224 172.9
[M+NH4]+ 309.119323 180.7
[M+K]+ 330.048658 162.8
[M+H-H2O]+ 274.082760 168.3
[M+HCOO]- 336.083701 189.7
[M+CH3COO]- 350.099351 189.3
[M+Na-2H]- 312.060166 174.8
[M]+ 291.08495142 164.6
[M]- 291.08604858 164.6
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.