CID 88875796

Pmid25666693-compound-116

Structural Information

Molecular Formula
C20H21ClFN5O3S
SMILES
C1CN(CCN1C2=C(C=C(C=N2)C[C@H](CO)O)F)C(=O)NC3=NC4=C(S3)C=C(C=C4)Cl
InChI
InChI=1S/C20H21ClFN5O3S/c21-13-1-2-16-17(9-13)31-19(24-16)25-20(30)27-5-3-26(4-6-27)18-15(22)8-12(10-23-18)7-14(29)11-28/h1-2,8-10,14,28-29H,3-7,11H2,(H,24,25,30)/t14-/m1/s1
InChIKey
STXPENJJMUYCAL-CQSZACIVSA-N
Compound name
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoropyridin-2-yl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

465.10376 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.11104 201.7
[M+Na]+ 488.09298 212.9
[M+NH4]+ 483.13758 206.2
[M+K]+ 504.06692 207.4
[M-H]- 464.09648 203.1
[M+Na-2H]- 486.07843 206.2
[M]+ 465.10321 204.0
[M]- 465.10431 204.0
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

patents stripe