CID 515991

Chembl330156

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H22N2O4/c1-14-10-18(17-6-4-7-19(13-17)23(24)25)11-15(2)21(14)26-9-5-8-20-12-16(3)22-27-20/h4,6-7,10-13H,5,8-9H2,1-3H3
InChIKey
ZURRCODHMVJJKP-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dimethyl-4-(3-nitrophenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

366.15796 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 190.3
[M+Na]+ 389.14718 197.2
[M-H]- 365.15068 200.1
[M+NH4]+ 384.19178 201.0
[M+K]+ 405.12112 189.7
[M+H-H2O]+ 349.15522 185.1
[M+HCOO]- 411.15616 213.2
[M+CH3COO]- 425.17181 213.0
[M+Na-2H]- 387.13263 193.0
[M]+ 366.15741 194.2
[M]- 366.15851 194.2
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.