CID 44563230

Chembl461530

Structural Information

Molecular Formula
C22H26BrN3O4S
SMILES
COC1=CC(=C(C=C1)OCCOCCOCC#C)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C22H26BrN3O4S/c1-3-10-28-11-12-29-13-14-30-20-6-5-19(27-2)15-17(20)8-9-24-22(31)26-21-7-4-18(23)16-25-21/h1,4-7,15-16H,8-14H2,2H3,(H2,24,25,26,31)
InChIKey
KLHVDXGGWGLVKL-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[5-methoxy-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.08273 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.09001 199.3
[M+Na]+ 530.07195 208.2
[M-H]- 506.07545 202.4
[M+NH4]+ 525.11655 207.1
[M+K]+ 546.04589 194.4
[M+H-H2O]+ 490.07999 188.9
[M+HCOO]- 552.08093 211.1
[M+CH3COO]- 566.09658 239.3
[M+Na-2H]- 528.05740 199.8
[M]+ 507.08218 216.6
[M]- 507.08328 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.