CID 3019057

82457-19-0

Structural Information

Molecular Formula
C20H20BrN5O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C20H20BrN5O4/c1-14-12-16(25(9-3-8-22)10-11-30-15(2)27)4-6-19(14)23-24-20-7-5-17(26(28)29)13-18(20)21/h4-7,12-13H,3,9-11H2,1-2H3
InChIKey
NJWTYPIIRUIFEJ-UHFFFAOYSA-N
Compound name
2-[4-[(2-bromo-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.0699 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.07718 206.1
[M+Na]+ 496.05912 214.0
[M-H]- 472.06262 214.1
[M+NH4]+ 491.10372 215.7
[M+K]+ 512.03306 199.6
[M+H-H2O]+ 456.06716 197.0
[M+HCOO]- 518.06810 229.1
[M+CH3COO]- 532.08375 244.3
[M+Na-2H]- 494.04457 208.5
[M]+ 473.06935 220.6
[M]- 473.07045 220.6
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.