CID 78916

12223-23-3

Structural Information

Molecular Formula
C19H17Cl2N5O4
SMILES
CC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C19H17Cl2N5O4/c1-13(27)30-10-9-25(8-2-7-22)15-5-3-14(4-6-15)23-24-19-17(20)11-16(26(28)29)12-18(19)21/h3-6,11-12H,2,8-10H2,1H3
InChIKey
ROPYWXVRNREIQD-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

930
Patents

449.06577 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.07305 212.7
[M+Na]+ 472.05499 219.6
[M-H]- 448.05849 219.4
[M+NH4]+ 467.09959 221.3
[M+K]+ 488.02893 211.4
[M+H-H2O]+ 432.06303 201.9
[M+HCOO]- 494.06397 228.5
[M+CH3COO]- 508.07962 242.6
[M+Na-2H]- 470.04044 213.4
[M]+ 449.06522 214.1
[M]- 449.06632 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe