CID 15954847

Schembl6814115

Structural Information

Molecular Formula
C18H20ClN3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OCCO)OC)Cl
InChI
InChI=1S/C18H20ClN3O4S/c1-11(24)20-12-3-5-13(6-4-12)21-18(27)22-15-9-14(19)16(25-2)10-17(15)26-8-7-23/h3-6,9-10,23H,7-8H2,1-2H3,(H,20,24)(H2,21,22,27)
InChIKey
MERLWYYNNOXQQH-UHFFFAOYSA-N
Compound name
N-[4-[[5-chloro-2-(2-hydroxyethoxy)-4-methoxyphenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

409.0863 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09358 192.4
[M+Na]+ 432.07552 197.8
[M-H]- 408.07902 197.7
[M+NH4]+ 427.12012 202.9
[M+K]+ 448.04946 192.1
[M+H-H2O]+ 392.08356 184.9
[M+HCOO]- 454.08450 206.3
[M+CH3COO]- 468.10015 225.6
[M+Na-2H]- 430.06097 192.1
[M]+ 409.08575 197.7
[M]- 409.08685 197.7
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