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]+ 420.166636 199.4
[M+Na]+ 442.148578 205.1
[M-H]- 418.152084 206.3
[M+NH4]+ 437.193183 207.8
[M+K]+ 458.122518 194.8
[M+H-H2O]+ 402.156620 192.2
[M+HCOO]- 464.157561 214.6
[M+CH3COO]- 478.173211 220.5
[M+Na-2H]- 440.134026 200.7
[M]+ 419.15881142 197.0
[M]- 419.15990858 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.