CID 109781

Einecs 269-307-7

Structural Information

Molecular Formula
C20H21ClN6O3
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N)NC(=O)CCCl
InChI
InChI=1S/C20H21ClN6O3/c1-3-26(4-2)15-5-8-18(19(12-15)23-20(28)9-10-21)25-24-17-7-6-16(27(29)30)11-14(17)13-22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,28)
InChIKey
DZCVQWOJMDITIP-UHFFFAOYSA-N
Compound name
3-chloro-N-[2-[(2-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.13635 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14363 211.9
[M+Na]+ 451.12557 217.4
[M-H]- 427.12907 219.0
[M+NH4]+ 446.17017 220.4
[M+K]+ 467.09951 209.8
[M+H-H2O]+ 411.13361 199.6
[M+HCOO]- 473.13455 232.4
[M+CH3COO]- 487.15020 244.6
[M+Na-2H]- 449.11102 213.0
[M]+ 428.13580 210.2
[M]- 428.13690 210.2
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.