CID 114213

N-(2-chloroethyl)-4-((2,6-dichloro-4-nitrophenyl)azo)-n-ethyl-m-toluidine

Structural Information

Molecular Formula
C17H17Cl3N4O2
SMILES
CCN(CCCl)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C17H17Cl3N4O2/c1-3-23(7-6-18)12-4-5-16(11(2)8-12)21-22-17-14(19)9-13(24(25)26)10-15(17)20/h4-5,8-10H,3,6-7H2,1-2H3
InChIKey
UGDJBKWHSWJSMB-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.04172 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04900 201.6
[M+Na]+ 437.03094 208.2
[M-H]- 413.03444 209.1
[M+NH4]+ 432.07554 213.6
[M+K]+ 453.00488 199.6
[M+H-H2O]+ 397.03898 198.8
[M+HCOO]- 459.03992 216.5
[M+CH3COO]- 473.05557 231.4
[M+Na-2H]- 435.01639 202.9
[M]+ 414.04117 208.1
[M]- 414.04227 208.1
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.