577698-65-8 (C22H19ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C22H19ClN4O4S/c23-14-6-8-16(9-7-14)32(29,30)18-12-17-21(25-19-5-1-2-10-26(19)22(17)28)27(20(18)24)13-15-4-3-11-31-15/h1-2,5-10,12,15,24H,3-4,11,13H2

InChIKey

YGZWMZVUXSVZMP-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	471.088816	209.9
[M+Na]+	493.070758	221.9
[M-H]-	469.074264	219.4
[M+NH4]+	488.115363	217.6
[M+K]+	509.044698	215.1
[M+H-H2O]+	453.078800	200.7
[M+HCOO]-	515.079741	218.1
[M+CH3COO]-	529.095391	219.0
[M+Na-2H]-	491.056206	213.5
[M]+	470.08099142	216.7
[M]-	470.08208858	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.088816

209.9

[M+Na]+

493.070758

221.9

[M-H]-

469.074264

219.4

[M+NH4]+

488.115363

217.6

[M+K]+

509.044698

215.1

[M+H-H2O]+

453.078800

200.7

[M+HCOO]-

515.079741

218.1

[M+CH3COO]-

529.095391

219.0

[M+Na-2H]-

491.056206

213.5

[M]+

470.08099142

216.7

[M]-

470.08208858

216.7

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

577698-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe