CID 122440

29649-47-6

Structural Information

Molecular Formula
C22H23ClN6O5
SMILES
CCN(CCN1C(=O)CCC1=O)C2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)NC(=O)C
InChI
InChI=1S/C22H23ClN6O5/c1-3-27(10-11-28-21(31)8-9-22(28)32)15-4-7-19(20(13-15)24-14(2)30)26-25-18-6-5-16(29(33)34)12-17(18)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,30)
InChIKey
UDGFRBMYHZURLH-UHFFFAOYSA-N
Compound name
N-[2-[(2-chloro-4-nitrophenyl)diazenyl]-5-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.14185 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.14913 216.4
[M+Na]+ 509.13107 219.3
[M-H]- 485.13457 228.2
[M+NH4]+ 504.17567 224.1
[M+K]+ 525.10501 212.3
[M+H-H2O]+ 469.13911 210.0
[M+HCOO]- 531.14005 239.4
[M+CH3COO]- 545.15570 247.2
[M+Na-2H]- 507.11652 217.3
[M]+ 486.14130 219.6
[M]- 486.14240 219.6
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.