CID 113251

Einecs 264-224-2

Structural Information

Molecular Formula
C18H17Cl2N5O2
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C18H17Cl2N5O2/c1-3-24(8-4-7-21)13-5-6-17(12(2)9-13)22-23-18-15(19)10-14(25(26)27)11-16(18)20/h5-6,9-11H,3-4,8H2,1-2H3
InChIKey
GXWKYWHBRDHRFJ-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.07593 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.08321 205.3
[M+Na]+ 428.06515 213.8
[M-H]- 404.06865 212.3
[M+NH4]+ 423.10975 216.0
[M+K]+ 444.03909 204.6
[M+H-H2O]+ 388.07319 194.9
[M+HCOO]- 450.07413 221.6
[M+CH3COO]- 464.08978 238.2
[M+Na-2H]- 426.05060 206.2
[M]+ 405.07538 205.5
[M]- 405.07648 205.5
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.