CID 6447772

(e)-2-(3,5-dinitrostyryl)-4,4-dimethyl-2-oxazoline hydrochloride

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]+ 292.09278 166.5
[M+Na]+ 314.07472 172.5
[M-H]- 290.07822 172.9
[M+NH4]+ 309.11932 180.7
[M+K]+ 330.04866 162.8
[M+H-H2O]+ 274.08276 168.3
[M+HCOO]- 336.08370 189.7
[M+CH3COO]- 350.09935 189.3
[M+Na-2H]- 312.06017 174.8
[M]+ 291.08495 164.6
[M]- 291.08605 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.