CID 3087642

1h-isoindole-1,3(2h)-dione, 2-((1-((bis(2-hydroxyethyl)amino)methyl)-1h-benzimidazol-2-yl)methyl)-

Structural Information

Molecular Formula
C21H22N4O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=CC=CC=C4N3CN(CCO)CCO
InChI
InChI=1S/C21H22N4O4/c26-11-9-23(10-12-27)14-25-18-8-4-3-7-17(18)22-19(25)13-24-20(28)15-5-1-2-6-16(15)21(24)29/h1-8,26-27H,9-14H2
InChIKey
ZONYFZLTWGHOLT-UHFFFAOYSA-N
Compound name
2-[[1-[[bis(2-hydroxyethyl)amino]methyl]benzimidazol-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1641 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.17138 192.2
[M+Na]+ 417.15332 200.4
[M-H]- 393.15682 196.6
[M+NH4]+ 412.19792 204.0
[M+K]+ 433.12726 195.0
[M+H-H2O]+ 377.16136 183.0
[M+HCOO]- 439.16230 210.7
[M+CH3COO]- 453.17795 222.6
[M+Na-2H]- 415.13877 192.7
[M]+ 394.16355 197.4
[M]- 394.16465 197.4
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.