CID 3003379

Schembl6814721

Structural Information

Molecular Formula
C18H16ClN5O3S2
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3)Cl)OC
InChI
InChI=1S/C18H16ClN5O3S2/c1-26-15-8-16(27-2)13(7-12(15)19)22-18(28)21-11-5-3-10(4-6-11)20-17(25)14-9-29-24-23-14/h3-9H,1-2H3,(H,20,25)(H2,21,22,28)
InChIKey
FEHODEMAYYJRJB-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

449.0383 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04558 197.9
[M+Na]+ 472.02752 205.3
[M-H]- 448.03102 205.6
[M+NH4]+ 467.07212 206.8
[M+K]+ 488.00146 198.0
[M+H-H2O]+ 432.03556 189.8
[M+HCOO]- 494.03650 207.4
[M+CH3COO]- 508.05215 230.3
[M+Na-2H]- 470.01297 197.9
[M]+ 449.03775 203.8
[M]- 449.03885 203.8
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.