CID 3086813

112094-02-7

Structural Information

Molecular Formula
C23H31N5O2S
SMILES
CCN(CC)CC#CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1SCC#CCN(CC)CC
InChI
InChI=1S/C23H31N5O2S/c1-5-25(6-2)15-9-10-17-27-22-14-13-20(28(29)30)19-21(22)24-23(27)31-18-12-11-16-26(7-3)8-4/h13-14,19H,5-8,15-18H2,1-4H3
InChIKey
LIVYTRKJOSUPNY-UHFFFAOYSA-N
Compound name
4-[2-[4-(diethylamino)but-2-ynylsulfanyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylbut-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.21985 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.22713 211.8
[M+Na]+ 464.20907 218.4
[M-H]- 440.21257 212.4
[M+NH4]+ 459.25367 217.7
[M+K]+ 480.18301 210.4
[M+H-H2O]+ 424.21711 196.6
[M+HCOO]- 486.21805 216.5
[M+CH3COO]- 500.23370 241.9
[M+Na-2H]- 462.19452 207.7
[M]+ 441.21930 206.9
[M]- 441.22040 206.9
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.