CID 15954801

Schembl6814577

Structural Information

Molecular Formula
C22H18ClF2N3O2S
SMILES
CC1=CC(=C(C=C1Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3F)F)OC
InChI
InChI=1S/C22H18ClF2N3O2S/c1-12-10-19(30-2)18(11-15(12)23)28-22(31)27-14-8-6-13(7-9-14)26-21(29)20-16(24)4-3-5-17(20)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,31)
InChIKey
YQPGKIBEDKKGNK-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2-methoxy-4-methylphenyl)carbamothioylamino]phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

461.07764 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08492 205.3
[M+Na]+ 484.06686 213.1
[M-H]- 460.07036 212.7
[M+NH4]+ 479.11146 214.5
[M+K]+ 500.04080 204.9
[M+H-H2O]+ 444.07490 194.8
[M+HCOO]- 506.07584 218.1
[M+CH3COO]- 520.09149 238.8
[M+Na-2H]- 482.05231 203.2
[M]+ 461.07709 207.7
[M]- 461.07819 207.7
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