CID 166304

1,3-benzenedicarbonitrile, 2-[[4-[[2-(acetyloxy)ethyl]butylamino]-2-methylphenyl]azo]-5-nitro-

Structural Information

Molecular Formula
C23H24N6O4
SMILES
CCCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)C
InChI
InChI=1S/C23H24N6O4/c1-4-5-8-28(9-10-33-17(3)30)20-6-7-22(16(2)11-20)26-27-23-18(14-24)12-21(29(31)32)13-19(23)15-25/h6-7,11-13H,4-5,8-10H2,1-3H3
InChIKey
ARSKJXYLLONUAJ-UHFFFAOYSA-N
Compound name
2-[N-butyl-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

356
References

47487
Patents

448.1859 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19318 213.5
[M+Na]+ 471.17512 219.2
[M-H]- 447.17862 218.6
[M+NH4]+ 466.21972 218.4
[M+K]+ 487.14906 213.6
[M+H-H2O]+ 431.18316 197.5
[M+HCOO]- 493.18410 227.6
[M+CH3COO]- 507.19975 253.7
[M+Na-2H]- 469.16057 211.0
[M]+ 448.18535 207.6
[M]- 448.18645 207.6
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