CID 3086815

1h-benzimidazole, 1-(4-(4-morpholinyl)-2-butynyl)-2-((4-(4-morpholinyl)-2-butynyl)thio)-5-nitro-

Structural Information

Molecular Formula
C23H27N5O4S
SMILES
C1COCCN1CC#CCN2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC#CCN4CCOCC4
InChI
InChI=1S/C23H27N5O4S/c29-28(30)20-5-6-22-21(19-20)24-23(33-18-4-3-8-26-12-16-32-17-13-26)27(22)9-2-1-7-25-10-14-31-15-11-25/h5-6,19H,7-18H2
InChIKey
XOCZKXVPLNZSCA-UHFFFAOYSA-N
Compound name
4-[4-[2-(4-morpholin-4-ylbut-2-ynylsulfanyl)-5-nitrobenzimidazol-1-yl]but-2-ynyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.17838 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18566 213.0
[M+Na]+ 492.16760 221.4
[M+NH4]+ 487.21220 211.7
[M+K]+ 508.14154 211.9
[M-H]- 468.17110 204.9
[M+Na-2H]- 490.15305 209.2
[M]+ 469.17783 210.8
[M]- 469.17893 210.8
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.