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]+ 395.171376 192.2
[M+Na]+ 417.153318 200.4
[M-H]- 393.156824 196.6
[M+NH4]+ 412.197923 204.0
[M+K]+ 433.127258 195.0
[M+H-H2O]+ 377.161360 183.0
[M+HCOO]- 439.162301 210.7
[M+CH3COO]- 453.177951 222.6
[M+Na-2H]- 415.138766 192.7
[M]+ 394.16355142 197.4
[M]- 394.16464858 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.