CID 9868168

Schembl6819542

Structural Information

Molecular Formula
C22H28ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)C3CCN(CC3)C)Cl
InChI
InChI=1S/C22H28ClN5OS/c1-15(29)24-16-4-6-17(7-5-16)25-22(30)26-18-8-9-21(20(23)14-18)28(3)19-10-12-27(2)13-11-19/h4-9,14,19H,10-13H2,1-3H3,(H,24,29)(H2,25,26,30)
InChIKey
XETUWKMUGXMMNU-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

445.17032 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17760 205.6
[M+Na]+ 468.15954 208.1
[M-H]- 444.16304 213.8
[M+NH4]+ 463.20414 213.9
[M+K]+ 484.13348 202.0
[M+H-H2O]+ 428.16758 195.9
[M+HCOO]- 490.16852 216.4
[M+CH3COO]- 504.18417 241.0
[M+Na-2H]- 466.14499 203.7
[M]+ 445.16977 204.7
[M]- 445.17087 204.7
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