CID 44147409

170222-39-6

Structural Information

Molecular Formula
C27H22N6O6
SMILES
CN(CCC(=O)OCCN1C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)N=NC4=C(C=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C27H22N6O6/c1-31(13-12-25(34)39-15-14-32-26(35)22-4-2-3-5-23(22)27(32)36)20-8-6-19(7-9-20)29-30-24-11-10-21(33(37)38)16-18(24)17-28/h2-11,16H,12-15H2,1H3
InChIKey
ARKZLYVKARRROA-UHFFFAOYSA-N
Compound name
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-methylanilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

526.1601 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.16738 226.0
[M+Na]+ 549.14932 236.2
[M+NH4]+ 544.19392 226.4
[M+K]+ 565.12326 230.2
[M-H]- 525.15282 224.9
[M+Na-2H]- 547.13477 228.3
[M]+ 526.15955 225.8
[M]- 526.16065 225.8
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