PubChemLite - 252003-65-9 (C20H24BrF2N5O3S)

Structural Information

Molecular Formula

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

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]+	532.08241	205.9
[M+Na]+	554.06435	213.2
[M-H]-	530.06785	212.6
[M+NH4]+	549.10895	216.0
[M+K]+	570.03829	199.7
[M+H-H2O]+	514.07239	200.8
[M+HCOO]-	576.07333	218.2
[M+CH3COO]-	590.08898	242.1
[M+Na-2H]-	552.04980	201.3
[M]+	531.07458	223.6
[M]-	531.07568	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.08241

205.9

[M+Na]+

554.06435

213.2

[M-H]-

530.06785

212.6

[M+NH4]+

549.10895

216.0

[M+K]+

570.03829

199.7

[M+H-H2O]+

514.07239

200.8

[M+HCOO]-

576.07333

218.2

[M+CH3COO]-

590.08898

242.1

[M+Na-2H]-

552.04980

201.3

[M]+

531.07458

223.6

[M]-

531.07568

223.6

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

252003-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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