CID 3087643

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

Structural Information

Molecular Formula
C22H21N5O4
SMILES
C1CCN(CC1)CN2C3=CC=CC=C3N=C2CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H21N5O4/c28-21-16-9-8-15(27(30)31)12-17(16)22(29)25(21)13-20-23-18-6-2-3-7-19(18)26(20)14-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13-14H2
InChIKey
KXMUJJJHSNTTDC-UHFFFAOYSA-N
Compound name
5-nitro-2-[[1-(piperidin-1-ylmethyl)benzimidazol-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.15936 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16664 199.4
[M+Na]+ 442.14858 205.1
[M-H]- 418.15208 206.3
[M+NH4]+ 437.19318 207.8
[M+K]+ 458.12252 194.8
[M+H-H2O]+ 402.15662 192.2
[M+HCOO]- 464.15756 214.6
[M+CH3COO]- 478.17321 220.5
[M+Na-2H]- 440.13403 200.7
[M]+ 419.15881 197.0
[M]- 419.15991 197.0
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.