CID 121415048

Gsk 366

Structural Information

Molecular Formula
C17H16ClN3O4
SMILES
CC1=NN=C(C=C1)[C@@H](C)OC2=C(C=C3C(=C2)ON=C3CCC(=O)O)Cl
InChI
InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKey
YWASLAPMFGBZQP-SNVBAGLBSA-N
Compound name
3-[5-chloro-6-[(1R)-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

361.08295 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09023 180.9
[M+Na]+ 384.07217 191.5
[M-H]- 360.07567 184.9
[M+NH4]+ 379.11677 191.2
[M+K]+ 400.04611 187.3
[M+H-H2O]+ 344.08021 171.9
[M+HCOO]- 406.08115 193.9
[M+CH3COO]- 420.09680 211.6
[M+Na-2H]- 382.05762 183.1
[M]+ 361.08240 189.6
[M]- 361.08350 189.6
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

patents stripe