CID 3032792

Thiophanate

Structural Information

Molecular Formula
C14H18N4O4S2
SMILES
CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
InChI
InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
InChIKey
YFNCATAIYKQPOO-UHFFFAOYSA-N
Compound name
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

155
References

39653
Patents

370.07693 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08421 183.5
[M+Na]+ 393.06615 185.2
[M-H]- 369.06965 185.1
[M+NH4]+ 388.11075 194.3
[M+K]+ 409.04009 180.7
[M+H-H2O]+ 353.07419 174.5
[M+HCOO]- 415.07513 195.8
[M+CH3COO]- 429.09078 219.1
[M+Na-2H]- 391.05160 182.7
[M]+ 370.07638 184.5
[M]- 370.07748 184.5
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

patents stripe