CID 150016

Einecs 280-023-2

Structural Information

Molecular Formula
C20H23BrN4O6
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Br)N=NC2=C(C=C(C=C2)N(CCO)CCO)C)[N+](=O)[O-]
InChI
InChI=1S/C20H23BrN4O6/c1-3-31-20(28)14-11-16(21)19(18(12-14)25(29)30)23-22-17-5-4-15(10-13(17)2)24(6-8-26)7-9-27/h4-5,10-12,26-27H,3,6-9H2,1-2H3
InChIKey
YAVXXWFSPXTPCW-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]-3-bromo-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.0801 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.08738 204.8
[M+Na]+ 517.06932 210.0
[M-H]- 493.07282 214.0
[M+NH4]+ 512.11392 214.1
[M+K]+ 533.04326 196.0
[M+H-H2O]+ 477.07736 202.6
[M+HCOO]- 539.07830 227.8
[M+CH3COO]- 553.09395 238.0
[M+Na-2H]- 515.05477 207.9
[M]+ 494.07955 226.6
[M]- 494.08065 226.6
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.