CID 15954725

Schembl6816002

Structural Information

Molecular Formula
C22H21ClN4O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3N)Cl)OC
InChI
InChI=1S/C22H21ClN4O3S/c1-29-19-12-20(30-2)18(11-16(19)23)27-22(31)26-14-9-7-13(8-10-14)25-21(28)15-5-3-4-6-17(15)24/h3-12H,24H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
QLXMFSMNSLICGU-UHFFFAOYSA-N
Compound name
2-amino-N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

456.1023 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10958 206.6
[M+Na]+ 479.09152 212.2
[M-H]- 455.09502 215.8
[M+NH4]+ 474.13612 215.1
[M+K]+ 495.06546 205.6
[M+H-H2O]+ 439.09956 197.5
[M+HCOO]- 501.10050 222.1
[M+CH3COO]- 515.11615 239.6
[M+Na-2H]- 477.07697 206.4
[M]+ 456.10175 210.2
[M]- 456.10285 210.2
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