CID 112349

Einecs 274-227-0

Structural Information

Molecular Formula
C18H20ClN5O5
SMILES
CCN(CC)C1=C(C=C(C(=C1)C)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC
InChI
InChI=1S/C18H20ClN5O5/c1-5-22(6-2)15-7-11(3)14(10-17(15)29-4)20-21-18-13(19)8-12(23(25)26)9-16(18)24(27)28/h7-10H,5-6H2,1-4H3
InChIKey
BXFGUKZOMXCIDY-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-N,N-diethyl-2-methoxy-5-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1153 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12258 202.2
[M+Na]+ 444.10452 206.6
[M-H]- 420.10802 211.9
[M+NH4]+ 439.14912 212.0
[M+K]+ 460.07846 196.7
[M+H-H2O]+ 404.11256 201.7
[M+HCOO]- 466.11350 227.5
[M+CH3COO]- 480.12915 230.7
[M+Na-2H]- 442.08997 206.8
[M]+ 421.11475 206.9
[M]- 421.11585 206.9
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.