CID 44563231

Chembl449056

Structural Information

Molecular Formula
C18H20BrN3O4S
SMILES
COC1=CC(=C(C=C1)OCC(=O)OC)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C18H20BrN3O4S/c1-24-14-4-5-15(26-11-17(23)25-2)12(9-14)7-8-20-18(27)22-16-6-3-13(19)10-21-16/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,21,22,27)
InChIKey
VTOSZXLXXLIBGH-UHFFFAOYSA-N
Compound name
methyl 2-[2-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]-4-methoxyphenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.0358 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04308 185.6
[M+Na]+ 476.02502 193.5
[M-H]- 452.02852 192.8
[M+NH4]+ 471.06962 196.9
[M+K]+ 491.99896 180.8
[M+H-H2O]+ 436.03306 181.7
[M+HCOO]- 498.03400 200.9
[M+CH3COO]- 512.04965 227.4
[M+Na-2H]- 474.01047 188.1
[M]+ 453.03525 209.1
[M]- 453.03635 209.1
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.