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 185.2
[M+Na]+ 392.20052 199.8
[M+NH4]+ 387.24512 194.3
[M+K]+ 408.17446 191.4
[M-H]- 368.20402 192.1
[M+Na-2H]- 390.18597 193.6
[M]+ 369.21075 190.1
[M]- 369.21185 190.1
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.