PubChemLite - 116736-22-2 (C27H27BrN2O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=CC=C3)CSC4=CC=CC=C4

InChI

InChI=1S/C27H27BrN2O3S/c1-4-33-27(32)25-23(17-34-19-13-9-6-10-14-19)30(18-11-7-5-8-12-18)22-15-21(28)26(31)20(24(22)25)16-29(2)3/h5-15,31H,4,16-17H2,1-3H3

InChIKey

VHAJPYGUYRGEQE-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-phenyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

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]+	539.09988	217.3
[M+Na]+	561.08182	227.6
[M-H]-	537.08532	229.3
[M+NH4]+	556.12642	228.7
[M+K]+	577.05576	214.8
[M+H-H2O]+	521.08986	214.4
[M+HCOO]-	583.09080	231.7
[M+CH3COO]-	597.10645	243.9
[M+Na-2H]-	559.06727	216.2
[M]+	538.09205	243.6
[M]-	538.09315	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.09988

217.3

[M+Na]+

561.08182

227.6

[M-H]-

537.08532

229.3

[M+NH4]+

556.12642

228.7

[M+K]+

577.05576

214.8

[M+H-H2O]+

521.08986

214.4

[M+HCOO]-

583.09080

231.7

[M+CH3COO]-

597.10645

243.9

[M+Na-2H]-

559.06727

216.2

[M]+

538.09205

243.6

[M]-

538.09315

243.6

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

116736-22-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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