CID 15954898

Schembl6815212

Structural Information

Molecular Formula
C20H23ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3CCN(C3)C)Cl
InChI
InChI=1S/C20H23ClN4O2S/c1-13(26)22-14-3-5-15(6-4-14)23-20(28)24-16-7-8-19(18(21)11-16)27-17-9-10-25(2)12-17/h3-8,11,17H,9-10,12H2,1-2H3,(H,22,26)(H2,23,24,28)
InChIKey
SXPLSYRTGBXNSW-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

418.12302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13030 198.9
[M+Na]+ 441.11224 203.9
[M-H]- 417.11574 207.2
[M+NH4]+ 436.15684 210.1
[M+K]+ 457.08618 197.3
[M+H-H2O]+ 401.12028 190.5
[M+HCOO]- 463.12122 211.5
[M+CH3COO]- 477.13687 228.3
[M+Na-2H]- 439.09769 196.2
[M]+ 418.12247 200.3
[M]- 418.12357 200.3
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