CID 60035

Brn 5990809

Structural Information

Molecular Formula
C21H27N3OS2
SMILES
CCN(CC)C(=S)SCC(=NC1=CC=C(C=C1)C)NC2=CC=C(C=C2)OC
InChI
InChI=1S/C21H27N3OS2/c1-5-24(6-2)21(26)27-15-20(22-17-9-7-16(3)8-10-17)23-18-11-13-19(25-4)14-12-18/h7-14H,5-6,15H2,1-4H3,(H,22,23)
InChIKey
KQUSNIAIFDOOIX-UHFFFAOYSA-N
Compound name
[2-(4-methoxyanilino)-2-(4-methylphenyl)iminoethyl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.15955 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16683 196.1
[M+Na]+ 424.14877 199.5
[M-H]- 400.15227 203.6
[M+NH4]+ 419.19337 208.0
[M+K]+ 440.12271 193.7
[M+H-H2O]+ 384.15681 186.2
[M+HCOO]- 446.15775 210.1
[M+CH3COO]- 460.17340 232.7
[M+Na-2H]- 422.13422 194.5
[M]+ 401.15900 200.5
[M]- 401.16010 200.5
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.