CID 3075709

198649-75-1

Structural Information

Molecular Formula
C23H16ClN3O4S2
SMILES
C1=CC=C(C=C1)NC(=S)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=COC4=C(C3=O)C=C(C=C4)Cl
InChI
InChI=1S/C23H16ClN3O4S2/c24-16-6-11-21-20(12-16)22(28)15(14-31-21)13-25-17-7-9-19(10-8-17)33(29,30)27-23(32)26-18-4-2-1-3-5-18/h1-14H,(H2,26,27,32)
InChIKey
TZXXARAEWMZJFL-UHFFFAOYSA-N
Compound name
1-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]sulfonyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.02707 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.03435 213.5
[M+Na]+ 520.01629 221.7
[M-H]- 496.01979 225.2
[M+NH4]+ 515.06089 221.1
[M+K]+ 535.99023 214.4
[M+H-H2O]+ 480.02433 204.9
[M+HCOO]- 542.02527 223.8
[M+CH3COO]- 556.04092 221.8
[M+Na-2H]- 518.00174 220.0
[M]+ 497.02652 219.7
[M]- 497.02762 219.7
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.