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 198.8
[M+Na]+ 492.16760 205.1
[M-H]- 468.17110 198.2
[M+NH4]+ 487.21220 199.0
[M+K]+ 508.14154 194.9
[M+H-H2O]+ 452.17564 182.1
[M+HCOO]- 514.17658 195.8
[M+CH3COO]- 528.19223 234.5
[M+Na-2H]- 490.15305 195.8
[M]+ 469.17783 187.6
[M]- 469.17893 187.6
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.