CID 90096

Einecs 245-653-4

Structural Information

Molecular Formula
C23H25BrN6O12
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)OC)CCOC(=O)OC
InChI
InChI=1S/C23H25BrN6O12/c1-13(31)25-16-11-18(28(5-7-41-22(32)39-3)6-8-42-23(33)40-4)20(38-2)12-17(16)26-27-21-15(24)9-14(29(34)35)10-19(21)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChIKey
CVESYTJURSOGNA-UHFFFAOYSA-N
Compound name
2-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxycarbonyloxyethyl)anilino]ethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.07135 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.07863 263.1
[M+Na]+ 679.06057 277.0
[M-H]- 655.06407 279.1
[M+NH4]+ 674.10517 280.2
[M+K]+ 695.03451 268.8
[M+H-H2O]+ 639.06861 253.4
[M+HCOO]- 701.06955 273.6
[M+CH3COO]- 715.08520 260.1
[M+Na-2H]- 677.04602 255.4
[M]+ 656.07080 250.3
[M]- 656.07190 250.3
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.