CID 15954702

Schembl6814569

Structural Information

Molecular Formula
C23H22ClN3O3S
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C23H22ClN3O3S/c1-14-6-4-5-7-17(14)22(28)25-15-8-10-16(11-9-15)26-23(31)27-19-12-18(24)20(29-2)13-21(19)30-3/h4-13H,1-3H3,(H,25,28)(H2,26,27,31)
InChIKey
ZUUZCZVHKGESRS-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

455.10703 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.11431 207.5
[M+Na]+ 478.09625 213.6
[M-H]- 454.09975 217.2
[M+NH4]+ 473.14085 216.7
[M+K]+ 494.07019 206.9
[M+H-H2O]+ 438.10429 198.4
[M+HCOO]- 500.10523 222.3
[M+CH3COO]- 514.12088 237.5
[M+Na-2H]- 476.08170 206.9
[M]+ 455.10648 213.0
[M]- 455.10758 213.0
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