PubChemLite - 147920-16-9 (C22H25F3N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C22H25F3N6O3S/c1-14(2)27-18-4-3-7-26-20(18)30-8-10-31(11-9-30)21(32)19-13-15-12-16(5-6-17(15)28-19)29-35(33,34)22(23,24)25/h3-7,12-14,27-29H,8-11H2,1-2H3

InChIKey

PUPVAMYNUHQSGU-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	511.17338	213.6
[M+Na]+	533.15532	219.1
[M-H]-	509.15882	214.1
[M+NH4]+	528.19992	216.2
[M+K]+	549.12926	212.0
[M+H-H2O]+	493.16336	201.9
[M+HCOO]-	555.16430	217.6
[M+CH3COO]-	569.17995	240.4
[M+Na-2H]-	531.14077	214.5
[M]+	510.16555	209.5
[M]-	510.16665	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.17338

213.6

[M+Na]+

533.15532

219.1

[M-H]-

509.15882

214.1

[M+NH4]+

528.19992

216.2

[M+K]+

549.12926

212.0

[M+H-H2O]+

493.16336

201.9

[M+HCOO]-

555.16430

217.6

[M+CH3COO]-

569.17995

240.4

[M+Na-2H]-

531.14077

214.5

[M]+

510.16555

209.5

[M]-

510.16665

209.5

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

147920-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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