CID 112673

Dtxsid00886604

Structural Information

Molecular Formula
C22H22N6O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)C(C)N2C(=O)CCC2=O)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H22N6O4/c1-15-14-19(26(13-3-12-23)16(2)27-21(29)10-11-22(27)30)8-9-20(15)25-24-17-4-6-18(7-5-17)28(31)32/h4-9,14,16H,3,10-11,13H2,1-2H3
InChIKey
ZESHOMYLYNAZBH-UHFFFAOYSA-N
Compound name
3-[N-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-methyl-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.17026 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17754 210.1
[M+Na]+ 457.15948 214.7
[M-H]- 433.16298 218.7
[M+NH4]+ 452.20408 217.5
[M+K]+ 473.13342 206.9
[M+H-H2O]+ 417.16752 195.9
[M+HCOO]- 479.16846 231.4
[M+CH3COO]- 493.18411 244.3
[M+Na-2H]- 455.14493 209.8
[M]+ 434.16971 204.5
[M]- 434.17081 204.5
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.