PubChemLite - Einecs 251-117-0 (C29H10Br8N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C(=C(C(=C4Br)Br)Br)Br)N5C(=O)C6=C(C5=O)C(=C(C(=C6Br)Br)Br)Br

InChI

InChI=1S/C29H10Br8N2O4/c30-18-14-15(19(31)23(35)22(18)34)27(41)38(26(14)40)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)39-28(42)16-17(29(39)43)21(33)25(37)24(36)20(16)32/h1-8H,9H2

InChIKey

RHFKNNBDKARGKL-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrabromo-2-[4-[[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]isoindole-1,3-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]+	1082.4181	171.9
[M+Na]+	1104.4000	181.1
[M-H]-	1080.4035	175.3
[M+NH4]+	1099.4446	175.3
[M+K]+	1120.3740	173.8
[M+H-H2O]+	1064.4081	177.7
[M+HCOO]-	1126.4090	173.8
[M+CH3COO]-	1140.4247	172.7
[M+Na-2H]-	1102.3855	169.5
[M]+	1081.4103	178.9
[M]-	1081.4113	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1082.4181

171.9

[M+Na]+

1104.4000

181.1

[M-H]-

1080.4035

175.3

[M+NH4]+

1099.4446

175.3

[M+K]+

1120.3740

173.8

[M+H-H2O]+

1064.4081

177.7

[M+HCOO]-

1126.4090

173.8

[M+CH3COO]-

1140.4247

172.7

[M+Na-2H]-

1102.3855

169.5

[M]+

1081.4103

178.9

[M]-

1081.4113

178.9

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

Einecs 251-117-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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