CID 15954851

Schembl6811039

Structural Information

Molecular Formula
C22H26ClN3O5S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2OCC(=O)OC(C)(C)C)OC)Cl
InChI
InChI=1S/C22H26ClN3O5S/c1-13(27)24-14-6-8-15(9-7-14)25-21(32)26-17-10-16(23)18(29-5)11-19(17)30-12-20(28)31-22(2,3)4/h6-11H,12H2,1-5H3,(H,24,27)(H2,25,26,32)
InChIKey
VPBQJHMAUPGMJH-UHFFFAOYSA-N
Compound name
tert-butyl 2-[2-[(4-acetamidophenyl)carbamothioylamino]-4-chloro-5-methoxyphenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

479.12817 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.13545 212.6
[M+Na]+ 502.11739 216.7
[M-H]- 478.12089 219.0
[M+NH4]+ 497.16199 220.9
[M+K]+ 518.09133 212.6
[M+H-H2O]+ 462.12543 204.7
[M+HCOO]- 524.12637 224.6
[M+CH3COO]- 538.14202 240.9
[M+Na-2H]- 500.10284 211.4
[M]+ 479.12762 220.6
[M]- 479.12872 220.6
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