CID 3032791

Thiophanate-methyl

Structural Information

Molecular Formula
C12H14N4O4S2
SMILES
COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
InChI
InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
InChIKey
QGHREAKMXXNCOA-UHFFFAOYSA-N
Compound name
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

275
References

50430
Patents

342.04565 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05293 175.5
[M+Na]+ 365.03487 178.0
[M-H]- 341.03837 177.5
[M+NH4]+ 360.07947 187.4
[M+K]+ 381.00881 174.0
[M+H-H2O]+ 325.04291 166.8
[M+HCOO]- 387.04385 188.4
[M+CH3COO]- 401.05950 213.4
[M+Na-2H]- 363.02032 175.4
[M]+ 342.04510 175.9
[M]- 342.04620 175.9
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

patents stripe