CID 3019163

83249-48-3

Structural Information

Molecular Formula
C21H22N6O3
SMILES
CCCCN(CCO)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)[N+](=O)[O-])C#N)C
InChI
InChI=1S/C21H22N6O3/c1-3-4-7-26(8-9-28)18-5-6-20(15(2)10-18)24-25-21-16(13-22)11-19(27(29)30)12-17(21)14-23/h5-6,10-12,28H,3-4,7-9H2,1-2H3
InChIKey
CWYBIEDMCGLVEB-UHFFFAOYSA-N
Compound name
2-[[4-[butyl(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.17532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18260 205.6
[M+Na]+ 429.16454 211.9
[M-H]- 405.16804 210.2
[M+NH4]+ 424.20914 211.4
[M+K]+ 445.13848 205.6
[M+H-H2O]+ 389.17258 190.2
[M+HCOO]- 451.17352 219.7
[M+CH3COO]- 465.18917 247.6
[M+Na-2H]- 427.14999 204.2
[M]+ 406.17477 198.3
[M]- 406.17587 198.3
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.