606961-68-6 (C23H24N4O3S)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C23H24N4O3S/c1-4-5-12-26-20(24)19(31(29,30)17-10-8-15(2)9-11-17)14-18-22(26)25-21-16(3)7-6-13-27(21)23(18)28/h6-11,13-14,24H,4-5,12H2,1-3H3

InChIKey

IXCNWOFPRQTJSU-UHFFFAOYSA-N

Compound name

7-butyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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]+	437.164196	208.3
[M+Na]+	459.146138	220.5
[M-H]-	435.149644	213.8
[M+NH4]+	454.190743	216.5
[M+K]+	475.120078	212.0
[M+H-H2O]+	419.154180	197.8
[M+HCOO]-	481.155121	221.5
[M+CH3COO]-	495.170771	217.2
[M+Na-2H]-	457.131586	213.1
[M]+	436.15637142	215.5
[M]-	436.15746858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.164196

208.3

[M+Na]+

459.146138

220.5

[M-H]-

435.149644

213.8

[M+NH4]+

454.190743

216.5

[M+K]+

475.120078

212.0

[M+H-H2O]+

419.154180

197.8

[M+HCOO]-

481.155121

221.5

[M+CH3COO]-

495.170771

217.2

[M+Na-2H]-

457.131586

213.1

[M]+

436.15637142

215.5

[M]-

436.15746858

215.5

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

606961-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe