CID 715971

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

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1(COC(=N1)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])C
InChI
InChI=1S/C13H14N2O3/c1-13(2)9-18-12(14-13)7-6-10-4-3-5-11(8-10)15(16)17/h3-8H,9H2,1-2H3/b7-6+
InChIKey
KZXOMDOFIZQGCR-VOTSOKGWSA-N
Compound name
4,4-dimethyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-5H-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

246.10045 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.3
[M+Na]+ 269.089668 161.9
[M-H]- 245.093174 160.8
[M+NH4]+ 264.134273 172.0
[M+K]+ 285.063608 156.0
[M+H-H2O]+ 229.097710 152.1
[M+HCOO]- 291.098651 177.7
[M+CH3COO]- 305.114301 185.6
[M+Na-2H]- 267.075116 161.6
[M]+ 246.09990142 154.0
[M]- 246.10099858 154.0
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

No patent data available for this compound.