Nuclear yellow (C25H25N7O2S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)S(=O)(=O)N

InChI

InChI=1S/C25H25N7O2S/c1-31-10-12-32(13-11-31)18-5-9-21-23(15-18)30-25(28-21)17-4-8-20-22(14-17)29-24(27-20)16-2-6-19(7-3-16)35(26,33)34/h2-9,14-15H,10-13H2,1H3,(H,27,29)(H,28,30)(H2,26,33,34)

InChIKey

CSUDUNKPOSIFJZ-UHFFFAOYSA-N

Compound name

4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]benzenesulfonamide

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]+	488.186326	213.4
[M+Na]+	510.168268	223.7
[M-H]-	486.171774	219.7
[M+NH4]+	505.212873	217.1
[M+K]+	526.142208	213.7
[M+H-H2O]+	470.176310	204.1
[M+HCOO]-	532.177251	220.5
[M+CH3COO]-	546.192901	219.7
[M+Na-2H]-	508.153716	213.4
[M]+	487.17850142	213.1
[M]-	487.17959858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.186326

213.4

[M+Na]+

510.168268

223.7

[M-H]-

486.171774

219.7

[M+NH4]+

505.212873

217.1

[M+K]+

526.142208

213.7

[M+H-H2O]+

470.176310

204.1

[M+HCOO]-

532.177251

220.5

[M+CH3COO]-

546.192901

219.7

[M+Na-2H]-

508.153716

213.4

[M]+

487.17850142

213.1

[M]-

487.17959858

213.1

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

Nuclear yellow

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe