CID 15955697

Schembl6819405

Structural Information

Molecular Formula
C23H22BrN3O3S
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3OC)OC)Br
InChI
InChI=1S/C23H22BrN3O3S/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
ZMECEJVYPWBXCI-UHFFFAOYSA-N
Compound name
N-[4-[(5-bromo-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

499.05652 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.06380 201.3
[M+Na]+ 522.04574 208.7
[M-H]- 498.04924 212.4
[M+NH4]+ 517.09034 211.5
[M+K]+ 538.01968 195.1
[M+H-H2O]+ 482.05378 196.5
[M+HCOO]- 544.05472 217.8
[M+CH3COO]- 558.07037 240.3
[M+Na-2H]- 520.03119 202.6
[M]+ 499.05597 222.0
[M]- 499.05707 222.0
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