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
9
Annotation Hits

155
References

39987
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.