CID 3086820

2h-benzimidazole-2-thione, 1,3-dihydro-1,3-bis((bis(2-hydroxyethyl)amino)methyl)-4-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/c23-8-4-18(5-9-24)12-20-14-2-1-3-15(22(27)28)16(14)21(17(20)29)13-19(6-10-25)7-11-26/h1-3,23-26H,4-13H2
InChIKey
HMKOYGAIJMFOEL-UHFFFAOYSA-N
Compound name
1,3-bis[[bis(2-hydroxyethyl)amino]methyl]-4-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 192.3
[M+Na]+ 452.15742 195.3
[M-H]- 428.16092 191.6
[M+NH4]+ 447.20202 199.8
[M+K]+ 468.13136 187.4
[M+H-H2O]+ 412.16546 188.4
[M+HCOO]- 474.16640 207.1
[M+CH3COO]- 488.18205 221.4
[M+Na-2H]- 450.14287 195.3
[M]+ 429.16765 196.8
[M]- 429.16875 196.8
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.