CID 108814

Einecs 261-874-9

Structural Information

Molecular Formula
C20H20BrClN4O6
SMILES
COC(=O)CCN(CCC(=O)OC)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Cl
InChI
InChI=1S/C20H20BrClN4O6/c1-31-18(27)7-9-25(10-8-19(28)32-2)14-5-3-13(4-6-14)23-24-20-16(21)11-15(26(29)30)12-17(20)22/h3-6,11-12H,7-10H2,1-2H3
InChIKey
SGXLDQRCIYZKPS-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

526.02545 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.03273 211.4
[M+Na]+ 549.01467 217.6
[M-H]- 525.01817 222.8
[M+NH4]+ 544.05927 221.4
[M+K]+ 564.98861 203.5
[M+H-H2O]+ 509.02271 210.2
[M+HCOO]- 571.02365 232.3
[M+CH3COO]- 585.03930 243.6
[M+Na-2H]- 547.00012 214.4
[M]+ 526.02490 237.3
[M]- 526.02600 237.3
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

patents stripe