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
1
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]+ 584.99788 208.2
[M+Na]+ 606.97982 212.7
[M-H]- 582.98332 218.4
[M+NH4]+ 602.02442 216.8
[M+K]+ 622.95376 195.5
[M+H-H2O]+ 566.98786 212.0
[M+HCOO]- 628.98880 226.0
[M+CH3COO]- 643.00445 250.1
[M+Na-2H]- 604.96527 209.6
[M]+ 583.99005 246.1
[M]- 583.99115 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.