CID 3087651

115398-91-9

Structural Information

Molecular Formula
C21H21N5O6
SMILES
C1=CC=C2C(=C1)N=C(N2CN(CCO)CCO)CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O6/c27-9-7-23(8-10-28)13-25-18-4-2-1-3-17(18)22-19(25)12-24-20(29)15-6-5-14(26(31)32)11-16(15)21(24)30/h1-6,11,27-28H,7-10,12-13H2
InChIKey
XTIXRVMOEKSRSK-UHFFFAOYSA-N
Compound name
2-[[1-[[bis(2-hydroxyethyl)amino]methyl]benzimidazol-2-yl]methyl]-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.14917 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15645 199.1
[M+Na]+ 462.13839 204.8
[M-H]- 438.14189 203.9
[M+NH4]+ 457.18299 207.7
[M+K]+ 478.11233 196.5
[M+H-H2O]+ 422.14643 194.2
[M+HCOO]- 484.14737 218.1
[M+CH3COO]- 498.16302 225.0
[M+Na-2H]- 460.12384 202.8
[M]+ 439.14862 202.5
[M]- 439.14972 202.5
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.