CID 3086808

2-butyn-1-amine, 4-((1-(4-(diethylamino)-2-butynyl)-1h-benzimidazol-2-yl)thio)-n,n-diethyl-

Structural Information

Molecular Formula
C23H32N4S
SMILES
CCN(CC)CC#CCN1C2=CC=CC=C2N=C1SCC#CCN(CC)CC
InChI
InChI=1S/C23H32N4S/c1-5-25(6-2)17-11-12-19-27-22-16-10-9-15-21(22)24-23(27)28-20-14-13-18-26(7-3)8-4/h9-10,15-16H,5-8,17-20H2,1-4H3
InChIKey
FWGMVLZPULCKIJ-UHFFFAOYSA-N
Compound name
4-[2-[4-(diethylamino)but-2-ynylsulfanyl]benzimidazol-1-yl]-N,N-diethylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.23477 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.24205 198.0
[M+Na]+ 419.22399 206.4
[M-H]- 395.22749 199.0
[M+NH4]+ 414.26859 206.2
[M+K]+ 435.19793 200.0
[M+H-H2O]+ 379.23203 180.3
[M+HCOO]- 441.23297 202.7
[M+CH3COO]- 455.24862 240.4
[M+Na-2H]- 417.20944 193.8
[M]+ 396.23422 194.8
[M]- 396.23532 194.8
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.