CID 4399698

2-[3-(1-pyrenyl)propylcarboxamido]ethyl methanethiosulfonate

Structural Information

Molecular Formula
C23H23NO3S2
SMILES
CS(=O)(=O)SCCNC(=O)CCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C23H23NO3S2/c1-29(26,27)28-15-14-24-21(25)7-3-4-16-8-9-19-11-10-17-5-2-6-18-12-13-20(16)23(19)22(17)18/h2,5-6,8-13H,3-4,7,14-15H2,1H3,(H,24,25)
InChIKey
HFNULURRKCOTIG-UHFFFAOYSA-N
Compound name
N-(2-methylsulfonylsulfanylethyl)-4-pyren-1-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.11194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11922 198.8
[M+Na]+ 448.10116 205.3
[M-H]- 424.10466 201.6
[M+NH4]+ 443.14576 212.3
[M+K]+ 464.07510 198.4
[M+H-H2O]+ 408.10920 191.2
[M+HCOO]- 470.11014 206.8
[M+CH3COO]- 484.12579 228.8
[M+Na-2H]- 446.08661 205.9
[M]+ 425.11139 208.0
[M]- 425.11249 208.0
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

patents stripe