CID 3071775

Brn 5356615

Structural Information

Molecular Formula
C22H36N2O2S2
SMILES
CN(C)CC1=CC=C(O1)CSCCCCCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C22H36N2O2S2/c1-23(2)15-19-9-11-21(25-19)17-27-13-7-5-6-8-14-28-18-22-12-10-20(26-22)16-24(3)4/h9-12H,5-8,13-18H2,1-4H3
InChIKey
ZRDXAEKCZXNZEQ-UHFFFAOYSA-N
Compound name
1-[5-[6-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]hexylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.22183 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22911 209.7
[M+Na]+ 447.21105 215.1
[M-H]- 423.21455 219.8
[M+NH4]+ 442.25565 223.0
[M+K]+ 463.18499 213.0
[M+H-H2O]+ 407.21909 202.2
[M+HCOO]- 469.22003 225.5
[M+CH3COO]- 483.23568 235.4
[M+Na-2H]- 445.19650 205.1
[M]+ 424.22128 223.1
[M]- 424.22238 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.