Brn 5779047 (C25H29N5OS)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(=O)C1)SC3=NC=NC(=C3N2)N4CCN(CC4)C/C=C/C5=CC=CC=C5)C

InChI

InChI=1S/C25H29N5OS/c1-25(2)15-19-22(20(31)16-25)32-24-21(28-19)23(26-17-27-24)30-13-11-29(12-14-30)10-6-9-18-7-4-3-5-8-18/h3-9,17,28H,10-16H2,1-2H3/b9-6+

InChIKey

ADJHXPQRPVJDOZ-RMKNXTFCSA-N

Compound name

7,7-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-one

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]+	448.216576	210.8
[M+Na]+	470.198518	216.4
[M-H]-	446.202024	211.8
[M+NH4]+	465.243123	216.0
[M+K]+	486.172458	206.6
[M+H-H2O]+	430.206560	197.4
[M+HCOO]-	492.207501	211.2
[M+CH3COO]-	506.223151	214.7
[M+Na-2H]-	468.183966	210.5
[M]+	447.20875142	205.0
[M]-	447.20984858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.216576

210.8

[M+Na]+

470.198518

216.4

[M-H]-

446.202024

211.8

[M+NH4]+

465.243123

216.0

[M+K]+

486.172458

206.6

[M+H-H2O]+

430.206560

197.4

[M+HCOO]-

492.207501

211.2

[M+CH3COO]-

506.223151

214.7

[M+Na-2H]-

468.183966

210.5

[M]+

447.20875142

205.0

[M]-

447.20984858

205.0

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

Brn 5779047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe