CID 15954747

Schembl6816031

Structural Information

Molecular Formula
C21H16ClF2N3OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3F)F)Cl
InChI
InChI=1S/C21H16ClF2N3OS/c1-12-5-6-15(11-16(12)22)27-21(29)26-14-9-7-13(8-10-14)25-20(28)19-17(23)3-2-4-18(19)24/h2-11H,1H3,(H,25,28)(H2,26,27,29)
InChIKey
JSOIBIYJYSCUMZ-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylphenyl)carbamothioylamino]phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

431.06708 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07436 197.4
[M+Na]+ 454.05630 205.2
[M-H]- 430.05980 204.6
[M+NH4]+ 449.10090 207.7
[M+K]+ 470.03024 196.3
[M+H-H2O]+ 414.06434 187.2
[M+HCOO]- 476.06528 210.4
[M+CH3COO]- 490.08093 232.5
[M+Na-2H]- 452.04175 196.3
[M]+ 431.06653 197.7
[M]- 431.06763 197.7
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

patents stripe