CID 3087645

1h-isoindole-1,3(2h)-dione, 2-((1-(4-morpholinylmethyl)-1h-benzimidazol-2-yl)methyl)-5-nitro-

Structural Information

Molecular Formula
C21H19N5O5
SMILES
C1COCCN1CN2C3=CC=CC=C3N=C2CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H19N5O5/c27-20-15-6-5-14(26(29)30)11-16(15)21(28)24(20)12-19-22-17-3-1-2-4-18(17)25(19)13-23-7-9-31-10-8-23/h1-6,11H,7-10,12-13H2
InChIKey
FOAMWBBCWPNIPF-UHFFFAOYSA-N
Compound name
2-[[1-(morpholin-4-ylmethyl)benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.1386 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14588 197.5
[M+Na]+ 444.12782 203.7
[M-H]- 420.13132 205.2
[M+NH4]+ 439.17242 204.5
[M+K]+ 460.10176 195.1
[M+H-H2O]+ 404.13586 190.8
[M+HCOO]- 466.13680 212.3
[M+CH3COO]- 480.15245 220.2
[M+Na-2H]- 442.11327 199.8
[M]+ 421.13805 196.7
[M]- 421.13915 196.7
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.