CID 106141

67923-46-0

Structural Information

Molecular Formula
C21H22Br2N4O6
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br
InChI
InChI=1S/C21H22Br2N4O6/c1-13-10-16(26(6-8-32-14(2)28)7-9-33-15(3)29)4-5-20(13)24-25-21-18(22)11-17(27(30)31)12-19(21)23/h4-5,10-12H,6-9H2,1-3H3
InChIKey
IICBEPFOXBFUSV-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

583.9906 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.997876 208.2
[M+Na]+ 606.979818 212.7
[M-H]- 582.983324 218.4
[M+NH4]+ 602.024423 216.8
[M+K]+ 622.953758 195.5
[M+H-H2O]+ 566.987860 212.0
[M+HCOO]- 628.988801 226.0
[M+CH3COO]- 643.004451 250.1
[M+Na-2H]- 604.965266 209.6
[M]+ 583.99005142 246.1
[M]- 583.99114858 246.1
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.