PubChemLite - 72275-96-8 (C30H13BrCl2O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)/C(=C\3/C=C4C5=C(C=C(C=C5)Cl)C(=O)C6=C4C(=C(C=C6)Br)S3=O)/C7=C(C2=O)C=C(C=C7)Cl

InChI

InChI=1S/C30H13BrCl2O3S/c31-24-10-9-20-27-21(16-7-5-14(32)11-22(16)29(20)35)13-25(37(36)30(24)27)26-17-3-1-2-4-19(17)28(34)23-12-15(33)6-8-18(23)26/h1-13H/b26-25+

InChIKey

BFUFXRHQHURVNA-OCEACIFDSA-N

Compound name

(15E)-12-bromo-5-chloro-15-(3-chloro-10-oxoanthracen-9-ylidene)-14-oxo-14lambda4-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaen-8-one

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]+	602.92183	222.5
[M+Na]+	624.90377	236.4
[M-H]-	600.90727	233.3
[M+NH4]+	619.94837	236.0
[M+K]+	640.87771	223.3
[M+H-H2O]+	584.91181	220.2
[M+HCOO]-	646.91275	220.8
[M+CH3COO]-	660.92840	231.5
[M+Na-2H]-	622.88922	225.4
[M]+	601.91400	246.4
[M]-	601.91510	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.92183

222.5

[M+Na]+

624.90377

236.4

[M-H]-

600.90727

233.3

[M+NH4]+

619.94837

236.0

[M+K]+

640.87771

223.3

[M+H-H2O]+

584.91181

220.2

[M+HCOO]-

646.91275

220.8

[M+CH3COO]-

660.92840

231.5

[M+Na-2H]-

622.88922

225.4

[M]+

601.91400

246.4

[M]-

601.91510

246.4

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

72275-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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