CID 10114870

Schembl6814950

Structural Information

Molecular Formula
C17H15ClN6O3S2
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=NC=C(C=C2)NC(=O)C3=CSN=N3)Cl)OC
InChI
InChI=1S/C17H15ClN6O3S2/c1-26-13-6-14(27-2)11(5-10(13)18)21-17(28)22-15-4-3-9(7-19-15)20-16(25)12-8-29-24-23-12/h3-8H,1-2H3,(H,20,25)(H2,19,21,22,28)
InChIKey
LXBFYJPYGKMNMP-UHFFFAOYSA-N
Compound name
N-[6-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-pyridinyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

450.03357 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.04085 196.0
[M+Na]+ 473.02279 203.9
[M-H]- 449.02629 202.7
[M+NH4]+ 468.06739 203.7
[M+K]+ 488.99673 196.6
[M+H-H2O]+ 433.03083 187.7
[M+HCOO]- 495.03177 204.7
[M+CH3COO]- 509.04742 230.1
[M+Na-2H]- 471.00824 196.7
[M]+ 450.03302 201.9
[M]- 450.03412 201.9
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

patents stripe