CID 21049

Benzimidazole, 1-(2-(diethylamino)ethyl)-2-((p-(ethylamino)phenyl)thio)-, trihydrochloride

Structural Information

Molecular Formula
C21H29N4S
SMILES
CCNC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CCN(CC)CC
InChI
InChI=1S/C21H28N4S/c1-4-22-17-11-13-18(14-12-17)26-21-23-19-9-7-8-10-20(19)25(21)16-15-24(5-2)6-3/h7-14,22H,4-6,15-16H2,1-3H3/p+1
InChIKey
HBTXYWZZZPRCFV-UHFFFAOYSA-O
Compound name
4-[[3-[2-(diethylamino)ethyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-ethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.2113 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.21858 187.9
[M+Na]+ 392.20052 194.6
[M-H]- 368.20402 193.2
[M+NH4]+ 387.24512 200.5
[M+K]+ 408.17446 182.3
[M+H-H2O]+ 352.20856 181.2
[M+HCOO]- 414.20950 205.1
[M+CH3COO]- 428.22515 216.2
[M+Na-2H]- 390.18597 191.9
[M]+ 369.21075 191.6
[M]- 369.21185 191.6
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.