CID 3076854

Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Structural Information

Molecular Formula
C20H18N2O2S2
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O2S2/c1-2-24-19(23)17-16(14-9-5-3-6-10-14)13-26-18(17)22-20(25)21-15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H2,21,22,25)
InChIKey
AVEVZUAJDAZECY-UHFFFAOYSA-N
Compound name
ethyl 4-phenyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.08096 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08824 189.2
[M+Na]+ 405.07018 195.2
[M-H]- 381.07368 198.5
[M+NH4]+ 400.11478 202.6
[M+K]+ 421.04412 188.2
[M+H-H2O]+ 365.07822 181.2
[M+HCOO]- 427.07916 203.9
[M+CH3COO]- 441.09481 217.8
[M+Na-2H]- 403.05563 188.2
[M]+ 382.08041 191.4
[M]- 382.08151 191.4
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

No patent data available for this compound.