CID 3086810

1h-benzimidazole, 1-(4-(4-morpholinyl)-2-butynyl)-2-((4-(4-morpholinyl)-2-butynyl)thio)-

Structural Information

Molecular Formula
C23H28N4O2S
SMILES
C1COCCN1CC#CCN2C3=CC=CC=C3N=C2SCC#CCN4CCOCC4
InChI
InChI=1S/C23H28N4O2S/c1-2-8-22-21(7-1)24-23(30-20-6-5-10-26-14-18-29-19-15-26)27(22)11-4-3-9-25-12-16-28-17-13-25/h1-2,7-8H,9-20H2
InChIKey
YEIPUVAFYOFHGR-UHFFFAOYSA-N
Compound name
4-[4-[1-(4-morpholin-4-ylbut-2-ynyl)benzimidazol-2-yl]sulfanylbut-2-ynyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1933 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.200576 184.0
[M+Na]+ 447.182518 192.4
[M-H]- 423.186024 183.5
[M+NH4]+ 442.227123 186.4
[M+K]+ 463.156458 184.0
[M+H-H2O]+ 407.190560 164.9
[M+HCOO]- 469.191501 181.0
[M+CH3COO]- 483.207151 186.4
[M+Na-2H]- 445.167966 180.2
[M]+ 424.19275142 174.3
[M]- 424.19384858 174.3
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.