PubChemLite - 862269-93-0 (C25H25FN6O2S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC=C(C=C1)F)N2CCN(CC2)C3=CC(=NC=N3)OC4=C5C(=CC=C4)SC(=N5)NC(=O)C

InChI

InChI=1S/C25H25FN6O2S/c1-16(18-6-8-19(26)9-7-18)31-10-12-32(13-11-31)22-14-23(28-15-27-22)34-20-4-3-5-21-24(20)30-25(35-21)29-17(2)33/h3-9,14-16H,10-13H2,1-2H3,(H,29,30,33)/t16-/m1/s1

InChIKey

QUHZTEMPQQZPNB-MRXNPFEDSA-N

Compound name

N-[4-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

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]+	493.18166	213.8
[M+Na]+	515.16360	220.7
[M-H]-	491.16710	219.8
[M+NH4]+	510.20820	216.5
[M+K]+	531.13754	212.6
[M+H-H2O]+	475.17164	200.7
[M+HCOO]-	537.17258	221.8
[M+CH3COO]-	551.18823	219.6
[M+Na-2H]-	513.14905	212.0
[M]+	492.17383	214.2
[M]-	492.17493	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18166

213.8

[M+Na]+

515.16360

220.7

[M-H]-

491.16710

219.8

[M+NH4]+

510.20820

216.5

[M+K]+

531.13754

212.6

[M+H-H2O]+

475.17164

200.7

[M+HCOO]-

537.17258

221.8

[M+CH3COO]-

551.18823

219.6

[M+Na-2H]-

513.14905

212.0

[M]+

492.17383

214.2

[M]-

492.17493

214.2

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

862269-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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