CID 15954850

Schembl6814083

Structural Information

Molecular Formula
C19H20ClN3O5S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OCC(=O)OC)Cl
InChI
InChI=1S/C19H20ClN3O5S/c1-11(24)21-12-4-6-13(7-5-12)22-19(29)23-15-8-14(20)16(9-17(15)26-2)28-10-18(25)27-3/h4-9H,10H2,1-3H3,(H,21,24)(H2,22,23,29)
InChIKey
QERAEVIIGFQGIL-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chloro-5-methoxyphenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

437.0812 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08848 199.5
[M+Na]+ 460.07042 204.5
[M-H]- 436.07392 206.1
[M+NH4]+ 455.11502 209.3
[M+K]+ 476.04436 200.2
[M+H-H2O]+ 420.07846 191.4
[M+HCOO]- 482.07940 213.9
[M+CH3COO]- 496.09505 232.5
[M+Na-2H]- 458.05587 198.3
[M]+ 437.08065 206.9
[M]- 437.08175 206.9
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