PubChemLite - 134793-44-5 (C21H27F3N8O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)CN2C(=O)C(=NN(C2=S)CN3CCNCC3)C4=CC=CC=C4NC(=O)C(F)(F)F

InChI

InChI=1S/C21H27F3N8O2S/c22-21(23,24)19(34)27-16-4-2-1-3-15(16)17-18(33)31(13-29-9-5-25-6-10-29)20(35)32(28-17)14-30-11-7-26-8-12-30/h1-4,25-26H,5-14H2,(H,27,34)

InChIKey

OHPXJIBYAMBDJM-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(piperazin-1-ylmethyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]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]+	513.20028	219.4
[M+Na]+	535.18222	223.5
[M-H]-	511.18572	215.3
[M+NH4]+	530.22682	214.4
[M+K]+	551.15616	212.3
[M+H-H2O]+	495.19026	204.6
[M+HCOO]-	557.19120	214.7
[M+CH3COO]-	571.20685	220.1
[M+Na-2H]-	533.16767	216.1
[M]+	512.19245	207.6
[M]-	512.19355	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.20028

219.4

[M+Na]+

535.18222

223.5

[M-H]-

511.18572

215.3

[M+NH4]+

530.22682

214.4

[M+K]+

551.15616

212.3

[M+H-H2O]+

495.19026

204.6

[M+HCOO]-

557.19120

214.7

[M+CH3COO]-

571.20685

220.1

[M+Na-2H]-

533.16767

216.1

[M]+

512.19245

207.6

[M]-

512.19355

207.6

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

134793-44-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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