CID 111685

Einecs 272-567-4

Structural Information

Molecular Formula
C21H23ClN8O4
SMILES
CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])C#N)NCCCOCCCCO)N)C#N
InChI
InChI=1S/C21H23ClN8O4/c1-13-16(12-24)20(25)27-21(26-5-4-8-34-7-3-2-6-31)18(13)28-29-19-14(11-23)9-15(30(32)33)10-17(19)22/h9-10,31H,2-8H2,1H3,(H3,25,26,27)
InChIKey
XESUQLJISQTRDH-UHFFFAOYSA-N
Compound name
2-amino-5-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-6-[3-(4-hydroxybutoxy)propylamino]-4-methylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

486.15308 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.16036 213.0
[M+Na]+ 509.14230 218.7
[M-H]- 485.14580 215.3
[M+NH4]+ 504.18690 215.7
[M+K]+ 525.11624 212.8
[M+H-H2O]+ 469.15034 197.8
[M+HCOO]- 531.15128 223.2
[M+CH3COO]- 545.16693 255.1
[M+Na-2H]- 507.12775 211.3
[M]+ 486.15253 206.7
[M]- 486.15363 206.7
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.