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]+ 380.13533 185.1
[M+Na]+ 402.11727 198.5
[M+NH4]+ 397.16187 191.0
[M+K]+ 418.09121 198.9
[M-H]- 378.12077 189.0
[M+Na-2H]- 400.10272 189.6
[M]+ 379.12750 187.8
[M]- 379.12860 187.8
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.