CID 15955492

Schembl6814500

Structural Information

Molecular Formula
C23H23ClN4OS
SMILES
CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)N(C)C)Cl
InChI
InChI=1S/C23H23ClN4OS/c1-15-6-4-5-7-19(15)22(29)25-16-8-10-17(11-9-16)26-23(30)27-18-12-13-21(28(2)3)20(24)14-18/h4-14H,1-3H3,(H,25,29)(H2,26,27,30)
InChIKey
AYDFYRGKYARHIJ-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(dimethylamino)phenyl]carbamothioylamino]phenyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

438.1281 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13538 205.5
[M+Na]+ 461.11732 210.5
[M-H]- 437.12082 216.0
[M+NH4]+ 456.16192 215.5
[M+K]+ 477.09126 203.7
[M+H-H2O]+ 421.12536 196.1
[M+HCOO]- 483.12630 221.3
[M+CH3COO]- 497.14195 240.1
[M+Na-2H]- 459.10277 205.2
[M]+ 438.12755 208.5
[M]- 438.12865 208.5
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