PubChemLite - 134601-10-8 (C20H14ClN3O4S)

Structural Information

Molecular Formula

SMILES

C\1CN2C3=C(/C1=N\OS(=O)(=O)O)C=CC(=C3N=C2C4=CC5=CC=CC=C5C=C4)Cl

InChI

InChI=1S/C20H14ClN3O4S/c21-16-8-7-15-17(23-28-29(25,26)27)9-10-24-19(15)18(16)22-20(24)14-6-5-12-3-1-2-4-13(12)11-14/h1-8,11H,9-10H2,(H,25,26,27)/b23-17-

InChIKey

OFYYXJOWKGMJQH-QJOMJCCJSA-N

Compound name

[(Z)-(5-chloro-2-naphthalen-2-yl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-ylidene)amino] hydrogen sulfate

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]+	428.04665	196.1
[M+Na]+	450.02859	207.5
[M-H]-	426.03209	203.0
[M+NH4]+	445.07319	209.5
[M+K]+	466.00253	201.1
[M+H-H2O]+	410.03663	188.6
[M+HCOO]-	472.03757	205.5
[M+CH3COO]-	486.05322	206.1
[M+Na-2H]-	448.01404	202.9
[M]+	427.03882	204.9
[M]-	427.03992	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.04665

196.1

[M+Na]+

450.02859

207.5

[M-H]-

426.03209

203.0

[M+NH4]+

445.07319

209.5

[M+K]+

466.00253

201.1

[M+H-H2O]+

410.03663

188.6

[M+HCOO]-

472.03757

205.5

[M+CH3COO]-

486.05322

206.1

[M+Na-2H]-

448.01404

202.9

[M]+

427.03882

204.9

[M]-

427.03992

204.9

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

134601-10-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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