CID 15954730

Schembl6814740

Structural Information

Molecular Formula
C22H18ClF2N3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)F)F)Cl)OC
InChI
InChI=1S/C22H18ClF2N3O3S/c1-30-19-11-20(31-2)18(10-16(19)23)28-22(32)27-14-6-4-13(5-7-14)26-21(29)15-9-12(24)3-8-17(15)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKey
BTTOGBRQNBPLHZ-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

477.07254 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.07982 208.0
[M+Na]+ 500.06176 215.4
[M-H]- 476.06526 215.3
[M+NH4]+ 495.10636 216.4
[M+K]+ 516.03570 208.1
[M+H-H2O]+ 460.06980 197.3
[M+HCOO]- 522.07074 221.0
[M+CH3COO]- 536.08639 241.0
[M+Na-2H]- 498.04721 206.2
[M]+ 477.07199 211.7
[M]- 477.07309 211.7
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