CID 3087646

115398-85-1

Structural Information

Molecular Formula
C22H22N6O4
SMILES
CN1CCN(CC1)CN2C3=CC=CC=C3N=C2CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H22N6O4/c1-24-8-10-25(11-9-24)14-27-19-5-3-2-4-18(19)23-20(27)13-26-21(29)16-7-6-15(28(31)32)12-17(16)22(26)30/h2-7,12H,8-11,13-14H2,1H3
InChIKey
ZWKKPWLWSWMCTD-UHFFFAOYSA-N
Compound name
2-[[1-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.17026 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17754 204.6
[M+Na]+ 457.15948 211.0
[M-H]- 433.16298 210.7
[M+NH4]+ 452.20408 211.3
[M+K]+ 473.13342 200.5
[M+H-H2O]+ 417.16752 197.0
[M+HCOO]- 479.16846 218.4
[M+CH3COO]- 493.18411 224.5
[M+Na-2H]- 455.14493 205.3
[M]+ 434.16971 202.9
[M]- 434.17081 202.9
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.