PubChemLite - Blankophor bhc (C30H22N6O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN(N=C2)C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N5N=CC(=N5)C6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H22N6O6S2/c37-43(38,39)29-17-25(35-31-19-27(33-35)21-7-3-1-4-8-21)15-13-23(29)11-12-24-14-16-26(18-30(24)44(40,41)42)36-32-20-28(34-36)22-9-5-2-6-10-22/h1-20H,(H,37,38,39)(H,40,41,42)/b12-11+

InChIKey

UXEKKQRJIGKQNP-VAWYXSNFSA-N

Compound name

5-(4-phenyltriazol-2-yl)-2-[(E)-2-[4-(4-phenyltriazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

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]+	627.11153	241.7
[M+Na]+	649.09347	251.7
[M-H]-	625.09697	253.2
[M+NH4]+	644.13807	238.0
[M+K]+	665.06741	242.6
[M+H-H2O]+	609.10151	233.0
[M+HCOO]-	671.10245	247.6
[M+CH3COO]-	685.11810	246.7
[M+Na-2H]-	647.07892	241.9
[M]+	626.10370	246.3
[M]-	626.10480	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.11153

241.7

[M+Na]+

649.09347

251.7

[M-H]-

625.09697

253.2

[M+NH4]+

644.13807

238.0

[M+K]+

665.06741

242.6

[M+H-H2O]+

609.10151

233.0

[M+HCOO]-

671.10245

247.6

[M+CH3COO]-

685.11810

246.7

[M+Na-2H]-

647.07892

241.9

[M]+

626.10370

246.3

[M]-

626.10480

246.3

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

Blankophor bhc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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