CID 136086341

Dimethyl 3,3'-(n-(4-(4-bromo-2,6-dicyanophenylazo)-3-hydroxyphenyl)imino)dipropionate

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 202.9
[M+Na]+ 536.05398 211.6
[M-H]- 512.05748 207.2
[M+NH4]+ 531.09858 208.8
[M+K]+ 552.02792 202.6
[M+H-H2O]+ 496.06202 188.0
[M+HCOO]- 558.06296 217.4
[M+CH3COO]- 572.07861 256.8
[M+Na-2H]- 534.03943 200.5
[M]+ 513.06421 210.1
[M]- 513.06531 210.1
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

patents stripe