CID 3087649

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

Structural Information

Molecular Formula
C19H17N5O4
SMILES
CN(C)CN1C2=CC=CC=C2N=C1CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H17N5O4/c1-21(2)11-23-16-6-4-3-5-15(16)20-17(23)10-22-18(25)13-8-7-12(24(27)28)9-14(13)19(22)26/h3-9H,10-11H2,1-2H3
InChIKey
MLUIMSDWWBIDJT-UHFFFAOYSA-N
Compound name
2-[[1-[(dimethylamino)methyl]benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.12805 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.135326 187.5
[M+Na]+ 402.117268 195.9
[M-H]- 378.120774 195.2
[M+NH4]+ 397.161873 200.2
[M+K]+ 418.091208 187.7
[M+H-H2O]+ 362.125310 182.5
[M+HCOO]- 424.126251 209.9
[M+CH3COO]- 438.141901 219.5
[M+Na-2H]- 400.102716 191.7
[M]+ 379.12750142 191.2
[M]- 379.12859858 191.2
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.