CID 3020701

85409-74-1

Structural Information

Molecular Formula
C24H25N7O4
SMILES
CC1=C(C(=NC(=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N)NCCCOCCOC3=CC=CC=C3)C#N
InChI
InChI=1S/C24H25N7O4/c1-17-21(16-25)24(27-12-5-13-34-14-15-35-20-6-3-2-4-7-20)28-23(26)22(17)30-29-18-8-10-19(11-9-18)31(32)33/h2-4,6-11H,5,12-15H2,1H3,(H3,26,27,28)
InChIKey
PBFPIWUOXLTYMA-UHFFFAOYSA-N
Compound name
6-amino-4-methyl-5-[(4-nitrophenyl)diazenyl]-2-[3-(2-phenoxyethoxy)propylamino]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.1968 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.20408 217.9
[M+Na]+ 498.18602 221.9
[M-H]- 474.18952 224.3
[M+NH4]+ 493.23062 221.1
[M+K]+ 514.15996 213.4
[M+H-H2O]+ 458.19406 202.1
[M+HCOO]- 520.19500 240.5
[M+CH3COO]- 534.21065 251.1
[M+Na-2H]- 496.17147 221.5
[M]+ 475.19625 213.6
[M]- 475.19735 213.6
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.