CID 44435517

Chembl394151

Structural Information

Molecular Formula
C20H11N3O4
SMILES
C1=CC=C2C(=C1)N=C(O2)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-])/C#N
InChI
InChI=1S/C20H11N3O4/c21-12-14(20-22-17-6-1-2-7-19(17)27-20)11-16-8-9-18(26-16)13-4-3-5-15(10-13)23(24)25/h1-11H/b14-11+
InChIKey
FVFKGUKUSGJLJC-SDNWHVSQSA-N
Compound name
(E)-2-(1,3-benzoxazol-2-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.07495 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08223 192.5
[M+Na]+ 380.06417 202.5
[M-H]- 356.06767 200.4
[M+NH4]+ 375.10877 202.1
[M+K]+ 396.03811 192.4
[M+H-H2O]+ 340.07221 180.7
[M+HCOO]- 402.07315 211.2
[M+CH3COO]- 416.08880 215.7
[M+Na-2H]- 378.04962 195.5
[M]+ 357.07440 189.2
[M]- 357.07550 189.2
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.