CID 44563232

Chembl508372

Structural Information

Molecular Formula
C17H17BrN4O2S
SMILES
COC1=CC(=C(C=C1)OCC#N)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C17H17BrN4O2S/c1-23-14-3-4-15(24-9-7-19)12(10-14)6-8-20-17(25)22-16-5-2-13(18)11-21-16/h2-5,10-11H,6,8-9H2,1H3,(H2,20,21,22,25)
InChIKey
YDIKXFIDGXBYIO-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[2-(cyanomethoxy)-5-methoxyphenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.02557 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03285 180.3
[M+Na]+ 443.01479 191.2
[M-H]- 419.01829 185.2
[M+NH4]+ 438.05939 191.6
[M+K]+ 458.98873 177.6
[M+H-H2O]+ 403.02283 170.2
[M+HCOO]- 465.02377 195.1
[M+CH3COO]- 479.03942 229.9
[M+Na-2H]- 441.00024 183.1
[M]+ 420.02502 194.8
[M]- 420.02612 194.8
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.