PubChemLite - Schembl5879949 (C22H18N4O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CC(=O)N/N=C/C2=CC=CC=C2OS(=O)(=O)C3=CC4=NSN=C4C=C3

InChI

InChI=1S/C22H18N4O5S2/c1-30-17-7-4-5-15(11-17)12-22(27)24-23-14-16-6-2-3-8-21(16)31-33(28,29)18-9-10-19-20(13-18)26-32-25-19/h2-11,13-14H,12H2,1H3,(H,24,27)/b23-14+

InChIKey

PTUBYVJFWZIMKG-OEAKJJBVSA-N

Compound name

[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,1,3-benzothiadiazole-5-sulfonate

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]+	483.07915	211.2
[M+Na]+	505.06109	219.6
[M-H]-	481.06459	220.7
[M+NH4]+	500.10569	219.2
[M+K]+	521.03503	213.4
[M+H-H2O]+	465.06913	202.0
[M+HCOO]-	527.07007	225.9
[M+CH3COO]-	541.08572	235.0
[M+Na-2H]-	503.04654	216.5
[M]+	482.07132	219.8
[M]-	482.07242	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.07915

211.2

[M+Na]+

505.06109

219.6

[M-H]-

481.06459

220.7

[M+NH4]+

500.10569

219.2

[M+K]+

521.03503

213.4

[M+H-H2O]+

465.06913

202.0

[M+HCOO]-

527.07007

225.9

[M+CH3COO]-

541.08572

235.0

[M+Na-2H]-

503.04654

216.5

[M]+

482.07132

219.8

[M]-

482.07242

219.8

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

Schembl5879949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe