CID 3086824

2h-benzimidazole-2-thione, 1,3-dihydro-1,3-bis((bis(2-hydroxyethyl)amino)methyl)-5-nitro-

Structural Information

Molecular Formula
C17H27N5O6S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2CN(CCO)CCO)CN(CCO)CCO
InChI
InChI=1S/C17H27N5O6S/c23-7-3-18(4-8-24)12-20-15-2-1-14(22(27)28)11-16(15)21(17(20)29)13-19(5-9-25)6-10-26/h1-2,11,23-26H,3-10,12-13H2
InChIKey
LCRGYGFPFOKIFT-UHFFFAOYSA-N
Compound name
1,3-bis[[bis(2-hydroxyethyl)amino]methyl]-5-nitrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.1682 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17548 194.3
[M+Na]+ 452.15742 200.7
[M+NH4]+ 447.20202 196.8
[M+K]+ 468.13136 200.7
[M-H]- 428.16092 193.6
[M+Na-2H]- 450.14287 194.0
[M]+ 429.16765 194.6
[M]- 429.16875 194.6
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.