CID 15954728

Schembl6815122

Structural Information

Molecular Formula
C23H22ClN3O4S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3CO)Cl)OC
InChI
InChI=1S/C23H22ClN3O4S/c1-30-20-12-21(31-2)19(11-18(20)24)27-23(32)26-16-9-7-15(8-10-16)25-22(29)17-6-4-3-5-14(17)13-28/h3-12,28H,13H2,1-2H3,(H,25,29)(H2,26,27,32)
InChIKey
CHDSTBXHCZTWDA-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-(hydroxymethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

471.10196 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.10924 208.9
[M+Na]+ 494.09118 214.2
[M-H]- 470.09468 217.2
[M+NH4]+ 489.13578 216.6
[M+K]+ 510.06512 207.7
[M+H-H2O]+ 454.09922 200.0
[M+HCOO]- 516.10016 222.5
[M+CH3COO]- 530.11581 237.7
[M+Na-2H]- 492.07663 208.5
[M]+ 471.10141 214.1
[M]- 471.10251 214.1
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