CID 459106

N-(4-nitrophenyl)-1,3-benzoxazol-2-amine

Structural Information

Molecular Formula
C13H9N3O3
SMILES
C1=CC=C2C(=C1)N=C(O2)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O3/c17-16(18)10-7-5-9(6-8-10)14-13-15-11-3-1-2-4-12(11)19-13/h1-8H,(H,14,15)
InChIKey
VITGTHQUYHJKCN-UHFFFAOYSA-N
Compound name
N-(4-nitrophenyl)-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

255.06439 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07167 150.8
[M+Na]+ 278.05361 159.0
[M-H]- 254.05711 158.7
[M+NH4]+ 273.09821 166.4
[M+K]+ 294.02755 152.3
[M+H-H2O]+ 238.06165 147.1
[M+HCOO]- 300.06259 177.4
[M+CH3COO]- 314.07824 189.8
[M+Na-2H]- 276.03906 162.1
[M]+ 255.06384 151.7
[M]- 255.06494 151.7
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

patents stripe