CID 9811611

252003-65-9

Structural Information

Molecular Formula
C20H24BrF2N5O3S
SMILES
C1CCN(C1)CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3F)Br)F)C(=O)N
InChI
InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
InChIKey
HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Compound name
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

1738
Patents

531.07513 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.08241 213.4
[M+Na]+ 554.06435 209.2
[M+NH4]+ 549.10895 212.9
[M+K]+ 570.03829 211.9
[M-H]- 530.06785 211.9
[M+Na-2H]- 552.04980 211.5
[M]+ 531.07458 210.8
[M]- 531.07568 210.8
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

patents stripe