CID 551951

155727-93-8

Structural Information

Molecular Formula
C26H24N2O2S2
SMILES
CN(C)C(=O)SC1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)SC(=O)N(C)C
InChI
InChI=1S/C26H24N2O2S2/c1-27(2)25(29)31-21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)32-26(30)28(3)4/h5-16H,1-4H3
InChIKey
KCGQDWWUCPIVKY-UHFFFAOYSA-N
Compound name
S-[1-[2-(dimethylcarbamoylsulfanyl)naphthalen-1-yl]naphthalen-2-yl] N,N-dimethylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

460.12793 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.13521 207.6
[M+Na]+ 483.11715 213.9
[M-H]- 459.12065 217.1
[M+NH4]+ 478.16175 219.2
[M+K]+ 499.09109 208.5
[M+H-H2O]+ 443.12519 198.2
[M+HCOO]- 505.12613 219.3
[M+CH3COO]- 519.14178 216.1
[M+Na-2H]- 481.10260 209.5
[M]+ 460.12738 215.1
[M]- 460.12848 215.1
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

patents stripe