CID 71299228

Ethyl n-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl}carbamate

Structural Information

Molecular Formula
C10H9ClF3N3O2S
SMILES
CCOC(=O)NC(=S)NC1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C10H9ClF3N3O2S/c1-2-19-9(18)17-8(20)16-7-6(11)3-5(4-15-7)10(12,13)14/h3-4H,2H2,1H3,(H2,15,16,17,18,20)
InChIKey
PBDFIFSELOFIOP-UHFFFAOYSA-N
Compound name
ethyl N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]carbamothioyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0056 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.01288 163.7
[M+Na]+ 349.99482 171.9
[M-H]- 325.99832 162.4
[M+NH4]+ 345.03942 177.5
[M+K]+ 365.96876 166.6
[M+H-H2O]+ 310.00286 155.0
[M+HCOO]- 372.00380 172.9
[M+CH3COO]- 386.01945 205.8
[M+Na-2H]- 347.98027 164.5
[M]+ 327.00505 163.7
[M]- 327.00615 163.7
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.