PubChemLite - Pmid25666693-compound-116 (C20H21ClFN5O3S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	466.11104	200.5
[M+Na]+	488.09298	207.9
[M-H]-	464.09648	202.5
[M+NH4]+	483.13758	206.1
[M+K]+	504.06692	200.2
[M+H-H2O]+	448.10102	190.7
[M+HCOO]-	510.10196	203.2
[M+CH3COO]-	524.11761	206.8
[M+Na-2H]-	486.07843	198.4
[M]+	465.10321	201.8
[M]-	465.10431	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.11104

200.5

[M+Na]+

488.09298

207.9

[M-H]-

464.09648

202.5

[M+NH4]+

483.13758

206.1

[M+K]+

504.06692

200.2

[M+H-H2O]+

448.10102

190.7

[M+HCOO]-

510.10196

203.2

[M+CH3COO]-

524.11761

206.8

[M+Na-2H]-

486.07843

198.4

[M]+

465.10321

201.8

[M]-

465.10431

201.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pmid25666693-compound-116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe