CID 2823898

Ns00016638

Structural Information

Molecular Formula
C21H26N4O3S2
SMILES
CCOC1=CC=C(C=C1)C=NNC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3
InChI
InChI=1S/C21H26N4O3S2/c1-2-28-19-10-6-17(7-11-19)16-22-24-21(29)23-18-8-12-20(13-9-18)30(26,27)25-14-4-3-5-15-25/h6-13,16H,2-5,14-15H2,1H3,(H2,23,24,29)
InChIKey
MTRSGYUZROLNKF-UHFFFAOYSA-N
Compound name
1-[(4-ethoxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.14462 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.151896 201.3
[M+Na]+ 469.133838 203.6
[M-H]- 445.137344 208.2
[M+NH4]+ 464.178443 208.4
[M+K]+ 485.107778 196.6
[M+H-H2O]+ 429.141880 191.1
[M+HCOO]- 491.142821 211.8
[M+CH3COO]- 505.158471 232.4
[M+Na-2H]- 467.119286 203.8
[M]+ 446.14407142 199.9
[M]- 446.14516858 199.9
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.