PubChemLite - 84963-06-4 (C27H22N2O10S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3

InChIKey

DZANUCWHWPTNPR-UHFFFAOYSA-N

Compound name

[4-[2-[4-(2-nitrophenyl)sulfonyloxyphenyl]propan-2-yl]phenyl] 2-nitrobenzenesulfonate

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]+	599.07888	236.7
[M+Na]+	621.06082	235.2
[M-H]-	597.06432	246.7
[M+NH4]+	616.10542	235.0
[M+K]+	637.03476	223.2
[M+H-H2O]+	581.06886	232.4
[M+HCOO]-	643.06980	245.9
[M+CH3COO]-	657.08545	236.8
[M+Na-2H]-	619.04627	249.4
[M]+	598.07105	235.8
[M]-	598.07215	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.07888

236.7

[M+Na]+

621.06082

235.2

[M-H]-

597.06432

246.7

[M+NH4]+

616.10542

235.0

[M+K]+

637.03476

223.2

[M+H-H2O]+

581.06886

232.4

[M+HCOO]-

643.06980

245.9

[M+CH3COO]-

657.08545

236.8

[M+Na-2H]-

619.04627

249.4

[M]+

598.07105

235.8

[M]-

598.07215

235.8

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

84963-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe