CID 15954818

Acetic acid 2-{4-[3-(4-acetylamino-phenyl)-thioureido]-2,6-dichloro-phenoxy}-ethyl ester

Structural Information

Molecular Formula
C19H19Cl2N3O4S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C(=C2)Cl)OCCOC(=O)C)Cl
InChI
InChI=1S/C19H19Cl2N3O4S/c1-11(25)22-13-3-5-14(6-4-13)23-19(29)24-15-9-16(20)18(17(21)10-15)28-8-7-27-12(2)26/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,23,24,29)
InChIKey
AVMHSPJDWZHUPG-UHFFFAOYSA-N
Compound name
2-[4-[(4-acetamidophenyl)carbamothioylamino]-2,6-dichlorophenoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

455.04733 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.05461 201.3
[M+Na]+ 478.03655 207.1
[M-H]- 454.04005 207.6
[M+NH4]+ 473.08115 211.3
[M+K]+ 494.01049 201.1
[M+H-H2O]+ 438.04459 194.9
[M+HCOO]- 500.04553 210.8
[M+CH3COO]- 514.06118 233.9
[M+Na-2H]- 476.02200 199.4
[M]+ 455.04678 208.9
[M]- 455.04788 208.9
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