CID 15954899

Schembl6814413

Structural Information

Molecular Formula
C21H25ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3CCN(CC3)C)Cl
InChI
InChI=1S/C21H25ClN4O2S/c1-14(27)23-15-3-5-16(6-4-15)24-21(29)25-17-7-8-20(19(22)13-17)28-18-9-11-26(2)12-10-18/h3-8,13,18H,9-12H2,1-2H3,(H,23,27)(H2,24,25,29)
InChIKey
QGVPHSYLGUJZDC-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

432.13867 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14595 200.4
[M+Na]+ 455.12789 203.9
[M-H]- 431.13139 207.6
[M+NH4]+ 450.17249 208.9
[M+K]+ 471.10183 197.2
[M+H-H2O]+ 415.13593 191.2
[M+HCOO]- 477.13687 210.4
[M+CH3COO]- 491.15252 232.0
[M+Na-2H]- 453.11334 199.1
[M]+ 432.13812 199.9
[M]- 432.13922 199.9
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