CID 15955435

Schembl6816166

Structural Information

Molecular Formula
C23H18ClFN4O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N)Cl)OC
InChI
InChI=1S/C23H18ClFN4O3S/c1-31-20-11-21(32-2)19(10-16(20)24)29-23(33)28-18-8-7-14(9-13(18)12-26)27-22(30)15-5-3-4-6-17(15)25/h3-11H,1-2H3,(H,27,30)(H2,28,29,33)
InChIKey
AWCDXSJRQKVAKF-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

484.0772 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.08448 221.6
[M+Na]+ 507.06642 230.7
[M-H]- 483.06992 228.1
[M+NH4]+ 502.11102 228.5
[M+K]+ 523.04036 222.9
[M+H-H2O]+ 467.07446 205.8
[M+HCOO]- 529.07540 231.9
[M+CH3COO]- 543.09105 248.2
[M+Na-2H]- 505.05187 218.7
[M]+ 484.07665 220.3
[M]- 484.07775 220.3
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