CID 3086819

2h-benzimidazole-2-thione, 1,3-dihydro-1,3-bis((diethylamino)methyl)-4-nitro-

Structural Information

Molecular Formula
C17H27N5O2S
SMILES
CCN(CC)CN1C2=C(C(=CC=C2)[N+](=O)[O-])N(C1=S)CN(CC)CC
InChI
InChI=1S/C17H27N5O2S/c1-5-18(6-2)12-20-14-10-9-11-15(22(23)24)16(14)21(17(20)25)13-19(7-3)8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKey
JDPKXMQXONKDEC-UHFFFAOYSA-N
Compound name
1,3-bis(diethylaminomethyl)-4-nitrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.18854 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.195816 186.5
[M+Na]+ 388.177758 193.1
[M-H]- 364.181264 191.5
[M+NH4]+ 383.222363 200.2
[M+K]+ 404.151698 185.7
[M+H-H2O]+ 348.185800 182.1
[M+HCOO]- 410.186741 206.4
[M+CH3COO]- 424.202391 222.8
[M+Na-2H]- 386.163206 188.7
[M]+ 365.18799142 193.1
[M]- 365.18908858 193.1
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.