CID 113258

63467-27-6

Structural Information

Molecular Formula
C21H19ClN6O4
SMILES
C1CC(=O)N(C1=O)CCN(CCC#N)C2=CC=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H19ClN6O4/c22-18-14-17(28(31)32)6-7-19(18)25-24-15-2-4-16(5-3-15)26(11-1-10-23)12-13-27-20(29)8-9-21(27)30/h2-7,14H,1,8-9,11-13H2
InChIKey
FBLHEZYMEKQUQD-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.11563 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.12291 215.2
[M+Na]+ 477.10485 221.0
[M-H]- 453.10835 223.4
[M+NH4]+ 472.14945 222.7
[M+K]+ 493.07879 211.5
[M+H-H2O]+ 437.11289 201.5
[M+HCOO]- 499.11383 233.6
[M+CH3COO]- 513.12948 244.0
[M+Na-2H]- 475.09030 215.4
[M]+ 454.11508 212.0
[M]- 454.11618 212.0
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.