CID 15955437

Schembl6816341

Structural Information

Molecular Formula
C23H21ClFN3O2S
SMILES
CC1=CC(=C(C=C1Cl)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C)OC
InChI
InChI=1S/C23H21ClFN3O2S/c1-13-11-21(30-3)20(12-17(13)24)28-23(31)26-15-8-9-19(14(2)10-15)27-22(29)16-6-4-5-7-18(16)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,31)
InChIKey
PXSAUARNYBIUGD-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2-methoxy-4-methylphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

457.1027 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10998 207.5
[M+Na]+ 480.09192 214.8
[M-H]- 456.09542 216.1
[M+NH4]+ 475.13652 216.9
[M+K]+ 496.06586 206.9
[M+H-H2O]+ 440.09996 197.8
[M+HCOO]- 502.10090 221.0
[M+CH3COO]- 516.11655 239.2
[M+Na-2H]- 478.07737 205.4
[M]+ 457.10215 211.1
[M]- 457.10325 211.1
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