CID 3003380

1,2,3-thiadiazole-4-carboxamide, n-[4-[[[(5-chloro-4-hydroxy-2-methoxyphenyl)amino]thioxomethyl]amino]phenyl]-

Structural Information

Molecular Formula
C17H14ClN5O3S2
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3)Cl)O
InChI
InChI=1S/C17H14ClN5O3S2/c1-26-15-7-14(24)11(18)6-12(15)21-17(27)20-10-4-2-9(3-5-10)19-16(25)13-8-28-23-22-13/h2-8,24H,1H3,(H,19,25)(H2,20,21,27)
InChIKey
SQSULBONFFGZTL-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-4-hydroxy-2-methoxyphenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.02267 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02995 192.6
[M+Na]+ 458.01189 200.1
[M-H]- 434.01539 199.1
[M+NH4]+ 453.05649 201.5
[M+K]+ 473.98583 192.2
[M+H-H2O]+ 418.01993 185.2
[M+HCOO]- 480.02087 201.1
[M+CH3COO]- 494.03652 200.9
[M+Na-2H]- 455.99734 193.0
[M]+ 435.02212 196.5
[M]- 435.02322 196.5
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.