CID 15954923

N-{4-[3-(2-butoxy-5-chloro-2-methoxy-phenyl)-thioureido]-phenyl}-acetamide

Structural Information

Molecular Formula
C20H26ClN3O3S
SMILES
CCCCOC1(CC=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl)OC
InChI
InChI=1S/C20H26ClN3O3S/c1-4-5-12-27-20(26-3)11-10-15(21)13-18(20)24-19(28)23-17-8-6-16(7-9-17)22-14(2)25/h6-10,13H,4-5,11-12H2,1-3H3,(H,22,25)(H2,23,24,28)
InChIKey
ZIHQZICSLWYRLS-UHFFFAOYSA-N
Compound name
N-[4-[(6-butoxy-3-chloro-6-methoxycyclohexa-1,3-dien-1-yl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.13834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.14562 197.4
[M+Na]+ 446.12756 201.6
[M-H]- 422.13106 203.1
[M+NH4]+ 441.17216 209.8
[M+K]+ 462.10150 196.2
[M+H-H2O]+ 406.13560 190.3
[M+HCOO]- 468.13654 210.5
[M+CH3COO]- 482.15219 230.0
[M+Na-2H]- 444.11301 197.7
[M]+ 423.13779 202.4
[M]- 423.13889 202.4
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

No patent data available for this compound.