CID 477817

[5-(4-cyanobutoxy)-2-[3-(diethylamino)isoxazol-5-yl]phenyl] 4-nitrobenzoate

Structural Information

Molecular Formula
C25H26N4O6
SMILES
CCN(CC)C1=NOC(=C1)C2=C(C=C(C=C2)OCCCCC#N)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C25H26N4O6/c1-3-28(4-2)24-17-23(35-27-24)21-13-12-20(33-15-7-5-6-14-26)16-22(21)34-25(30)18-8-10-19(11-9-18)29(31)32/h8-13,16-17H,3-7,15H2,1-2H3
InChIKey
NNGZBTHUCRHIBY-UHFFFAOYSA-N
Compound name
[5-(4-cyanobutoxy)-2-[3-(diethylamino)-1,2-oxazol-5-yl]phenyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.18524 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.19252 220.7
[M+Na]+ 501.17446 225.3
[M-H]- 477.17796 227.3
[M+NH4]+ 496.21906 224.6
[M+K]+ 517.14840 218.1
[M+H-H2O]+ 461.18250 206.2
[M+HCOO]- 523.18344 238.5
[M+CH3COO]- 537.19909 242.6
[M+Na-2H]- 499.15991 220.2
[M]+ 478.18469 220.2
[M]- 478.18579 220.2
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.