CID 21047

4929-81-1

Structural Information

Molecular Formula
C23H33N4S
SMILES
CCN(CC)CC[N+]1=C(NC2=CC=CC=C21)SC3=CC=C(C=C3)N(CC)CC
InChI
InChI=1S/C23H32N4S/c1-5-25(6-2)17-18-27-22-12-10-9-11-21(22)24-23(27)28-20-15-13-19(14-16-20)26(7-3)8-4/h9-16H,5-8,17-18H2,1-4H3/p+1
InChIKey
GXASDBIVRAZDPX-UHFFFAOYSA-O
Compound name
4-[[3-[2-(diethylamino)ethyl]-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N,N-diethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.24258 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.24986 198.3
[M+Na]+ 420.23180 204.0
[M-H]- 396.23530 204.6
[M+NH4]+ 415.27640 210.3
[M+K]+ 436.20574 192.7
[M+H-H2O]+ 380.23984 190.9
[M+HCOO]- 442.24078 215.1
[M+CH3COO]- 456.25643 225.2
[M+Na-2H]- 418.21725 200.4
[M]+ 397.24203 203.7
[M]- 397.24313 203.7
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.