CID 136086341

122630-55-1

Structural Information

Molecular Formula
C22H20BrN5O5
SMILES
COC(=O)CCN(CCC(=O)OC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2C#N)Br)C#N)O
InChI
InChI=1S/C22H20BrN5O5/c1-32-20(30)5-7-28(8-6-21(31)33-2)17-3-4-18(19(29)11-17)26-27-22-14(12-24)9-16(23)10-15(22)13-25/h3-4,9-11,29H,5-8H2,1-2H3
InChIKey
VHVCLLGXFQGZJR-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(4-bromo-2,6-dicyanophenyl)diazenyl]-3-hydroxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

513.06476 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.07204 213.1
[M+Na]+ 536.05398 214.1
[M+NH4]+ 531.09858 209.6
[M+K]+ 552.02792 208.5
[M-H]- 512.05748 204.5
[M+Na-2H]- 534.03943 209.4
[M]+ 513.06421 208.9
[M]- 513.06531 208.9
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