CID 3085579

71701-29-6

Structural Information

Molecular Formula
C23H26BrN7O8
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCO)CCOCCC#N
InChI
InChI=1S/C23H26BrN7O8/c1-3-22(33)26-17-13-19(29(6-8-32)7-10-39-9-4-5-25)21(38-2)14-18(17)27-28-23-16(24)11-15(30(34)35)12-20(23)31(36)37/h11-14,32H,3-4,6-10H2,1-2H3,(H,26,33)
InChIKey
KCFKGVXEMQXKGB-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-(2-cyanoethoxy)ethyl-(2-hydroxyethyl)amino]-4-methoxyphenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.1026 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.10988 285.6
[M+Na]+ 630.09182 298.7
[M-H]- 606.09532 296.2
[M+NH4]+ 625.13642 295.1
[M+K]+ 646.06576 290.4
[M+H-H2O]+ 590.09986 274.4
[M+HCOO]- 652.10080 296.9
[M+CH3COO]- 666.11645 258.4
[M+Na-2H]- 628.07727 276.6
[M]+ 607.10205 271.3
[M]- 607.10315 271.3
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.