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 187.5
[M+Na]+ 402.11727 195.9
[M-H]- 378.12077 195.2
[M+NH4]+ 397.16187 200.2
[M+K]+ 418.09121 187.7
[M+H-H2O]+ 362.12531 182.5
[M+HCOO]- 424.12625 209.9
[M+CH3COO]- 438.14190 219.5
[M+Na-2H]- 400.10272 191.7
[M]+ 379.12750 191.2
[M]- 379.12860 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.