606954-87-4 (C23H22N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5CCCO5

InChI

InChI=1S/C23H22N4O4S/c1-15-7-9-17(10-8-15)32(29,30)19-13-18-22(25-20-6-2-3-11-26(20)23(18)28)27(21(19)24)14-16-5-4-12-31-16/h2-3,6-11,13,16,24H,4-5,12,14H2,1H3

InChIKey

QZDBAWPPPATSJK-UHFFFAOYSA-N

Compound name

6-imino-5-(4-methylphenyl)sulfonyl-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]+	451.143446	207.6
[M+Na]+	473.125388	218.6
[M-H]-	449.128894	217.0
[M+NH4]+	468.169993	215.1
[M+K]+	489.099328	212.3
[M+H-H2O]+	433.133430	197.9
[M+HCOO]-	495.134371	220.0
[M+CH3COO]-	509.150021	216.6
[M+Na-2H]-	471.110836	211.2
[M]+	450.13562142	212.3
[M]-	450.13671858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.143446

207.6

[M+Na]+

473.125388

218.6

[M-H]-

449.128894

217.0

[M+NH4]+

468.169993

215.1

[M+K]+

489.099328

212.3

[M+H-H2O]+

433.133430

197.9

[M+HCOO]-

495.134371

220.0

[M+CH3COO]-

509.150021

216.6

[M+Na-2H]-

471.110836

211.2

[M]+

450.13562142

212.3

[M]-

450.13671858

212.3

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

606954-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe