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]+ 430.175476 192.3
[M+Na]+ 452.157418 195.3
[M-H]- 428.160924 191.6
[M+NH4]+ 447.202023 199.8
[M+K]+ 468.131358 187.4
[M+H-H2O]+ 412.165460 188.4
[M+HCOO]- 474.166401 207.1
[M+CH3COO]- 488.182051 221.4
[M+Na-2H]- 450.142866 195.3
[M]+ 429.16765142 196.8
[M]- 429.16874858 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.