CID 459107

2-(3-methoxy-4-nitroanilino)-benzoxazole

Structural Information

Molecular Formula
C14H11N3O4
SMILES
COC1=C(C=CC(=C1)NC2=NC3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O4/c1-20-13-8-9(6-7-11(13)17(18)19)15-14-16-10-4-2-3-5-12(10)21-14/h2-8H,1H3,(H,15,16)
InChIKey
WPKQGQDDKXOXDU-UHFFFAOYSA-N
Compound name
N-(3-methoxy-4-nitrophenyl)-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07495 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08223 159.1
[M+Na]+ 308.06417 167.5
[M-H]- 284.06767 167.3
[M+NH4]+ 303.10877 173.7
[M+K]+ 324.03811 161.2
[M+H-H2O]+ 268.07221 155.3
[M+HCOO]- 330.07315 185.5
[M+CH3COO]- 344.08880 196.1
[M+Na-2H]- 306.04962 169.5
[M]+ 285.07440 162.1
[M]- 285.07550 162.1
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.