PubChemLite - C.i. vat brown 22 (C26H10Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1Cl)N3C(=N2)C4=C5C(=CC=C6C5=C(C=C4)C7=NC8=C(N7C6=O)C=C(C=C8)Cl)C3=O

InChI

InChI=1S/C26H10Cl2N4O2/c27-11-1-7-17-19(9-11)31-23(29-17)13-3-4-14-22-16(6-5-15(21(13)22)25(31)33)26(34)32-20-10-12(28)2-8-18(20)30-24(14)32/h1-10H

InChIKey

NHVRYPRPUHOVMR-UHFFFAOYSA-N

Compound name

7,20-dichloro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione

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]+	481.02535	209.5
[M+Na]+	503.00729	227.4
[M-H]-	479.01079	215.2
[M+NH4]+	498.05189	223.7
[M+K]+	518.98123	217.6
[M+H-H2O]+	463.01533	197.7
[M+HCOO]-	525.01627	216.0
[M+CH3COO]-	539.03192	219.1
[M+Na-2H]-	500.99274	214.3
[M]+	480.01752	224.3
[M]-	480.01862	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.02535

209.5

[M+Na]+

503.00729

227.4

[M-H]-

479.01079

215.2

[M+NH4]+

498.05189

223.7

[M+K]+

518.98123

217.6

[M+H-H2O]+

463.01533

197.7

[M+HCOO]-

525.01627

216.0

[M+CH3COO]-

539.03192

219.1

[M+Na-2H]-

500.99274

214.3

[M]+

480.01752

224.3

[M]-

480.01862

224.3

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

C.i. vat brown 22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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