CID 3086816

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

Structural Information

Molecular Formula
C25H31N5O2S
SMILES
C1CCN(CC1)CC#CCN2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC#CCN4CCCCC4
InChI
InChI=1S/C25H31N5O2S/c31-30(32)22-11-12-24-23(21-22)26-25(33-20-10-9-18-28-15-5-2-6-16-28)29(24)19-8-7-17-27-13-3-1-4-14-27/h11-12,21H,1-6,13-20H2
InChIKey
HTYGVQNVTZXEIB-UHFFFAOYSA-N
Compound name
5-nitro-1-(4-piperidin-1-ylbut-2-ynyl)-2-(4-piperidin-1-ylbut-2-ynylsulfanyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.21985 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22713 207.1
[M+Na]+ 488.20907 213.0
[M-H]- 464.21257 206.0
[M+NH4]+ 483.25367 209.2
[M+K]+ 504.18301 199.8
[M+H-H2O]+ 448.21711 190.5
[M+HCOO]- 510.21805 204.3
[M+CH3COO]- 524.23370 235.1
[M+Na-2H]- 486.19452 202.3
[M]+ 465.21930 194.0
[M]- 465.22040 194.0
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.