CID 3086827

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

Structural Information

Molecular Formula
C17H27N5O2S
SMILES
CCN(CC)CN1C2=C(C=C(C=C2)[N+](=O)[O-])N(C1=S)CN(CC)CC
InChI
InChI=1S/C17H27N5O2S/c1-5-18(6-2)12-20-15-10-9-14(22(23)24)11-16(15)21(17(20)25)13-19(7-3)8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKey
BEUCXFLUYJUJBO-UHFFFAOYSA-N
Compound name
1,3-bis(diethylaminomethyl)-5-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]+ 366.19582 186.5
[M+Na]+ 388.17776 193.1
[M-H]- 364.18126 191.5
[M+NH4]+ 383.22236 200.2
[M+K]+ 404.15170 185.7
[M+H-H2O]+ 348.18580 182.1
[M+HCOO]- 410.18674 206.4
[M+CH3COO]- 424.20239 222.8
[M+Na-2H]- 386.16321 188.7
[M]+ 365.18799 193.1
[M]- 365.18909 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.