PubChemLite - 606953-66-6 (C23H17ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)S(=O)(=O)C5=CC=C(C=C5)Cl)C=C1

InChI

InChI=1S/C23H17ClN4O4S/c1-14-4-9-20-26-22-18(23(29)27(20)12-14)11-19(21(25)28(22)13-16-3-2-10-32-16)33(30,31)17-7-5-15(24)6-8-17/h2-12,25H,13H2,1H3

InChIKey

NLYYJUQJVOTXQJ-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-13-methyl-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]+	481.07320	215.2
[M+Na]+	503.05514	229.4
[M-H]-	479.05864	225.7
[M+NH4]+	498.09974	222.8
[M+K]+	519.02908	222.1
[M+H-H2O]+	463.06318	205.9
[M+HCOO]-	525.06412	225.6
[M+CH3COO]-	539.07977	225.0
[M+Na-2H]-	501.04059	219.2
[M]+	480.06537	225.3
[M]-	480.06647	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.07320

215.2

[M+Na]+

503.05514

229.4

[M-H]-

479.05864

225.7

[M+NH4]+

498.09974

222.8

[M+K]+

519.02908

222.1

[M+H-H2O]+

463.06318

205.9

[M+HCOO]-

525.06412

225.6

[M+CH3COO]-

539.07977

225.0

[M+Na-2H]-

501.04059

219.2

[M]+

480.06537

225.3

[M]-

480.06647

225.3

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

606953-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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