CID 15955491

Schembl6814300

Structural Information

Molecular Formula
C22H20ClN3OS2
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)SC)Cl
InChI
InChI=1S/C22H20ClN3OS2/c1-14-5-3-4-6-18(14)21(27)24-15-7-9-16(10-8-15)25-22(28)26-17-11-12-20(29-2)19(23)13-17/h3-13H,1-2H3,(H,24,27)(H2,25,26,28)
InChIKey
XQWLTCFUZKWGRJ-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylsulfanylphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

441.07364 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08092 199.2
[M+Na]+ 464.06286 205.3
[M-H]- 440.06636 207.9
[M+NH4]+ 459.10746 209.2
[M+K]+ 480.03680 195.7
[M+H-H2O]+ 424.07090 191.1
[M+HCOO]- 486.07184 208.4
[M+CH3COO]- 500.08749 207.2
[M+Na-2H]- 462.04831 199.0
[M]+ 441.07309 201.9
[M]- 441.07419 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