PubChemLite - 116736-26-6 (C27H26BrClN2O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26BrClN2O3S/c1-4-34-27(33)25-23(16-35-19-8-6-5-7-9-19)31(18-12-10-17(29)11-13-18)22-14-21(28)26(32)20(24(22)25)15-30(2)3/h5-14,32H,4,15-16H2,1-3H3

InChIKey

MFLYOUKVIZITHP-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-5-hydroxy-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]+	573.06088	221.9
[M+Na]+	595.04282	233.9
[M-H]-	571.04632	234.2
[M+NH4]+	590.08742	233.3
[M+K]+	611.01676	219.9
[M+H-H2O]+	555.05086	219.8
[M+HCOO]-	617.05180	232.0
[M+CH3COO]-	631.06745	248.1
[M+Na-2H]-	593.02827	220.0
[M]+	572.05305	250.9
[M]-	572.05415	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.06088

221.9

[M+Na]+

595.04282

233.9

[M-H]-

571.04632

234.2

[M+NH4]+

590.08742

233.3

[M+K]+

611.01676

219.9

[M+H-H2O]+

555.05086

219.8

[M+HCOO]-

617.05180

232.0

[M+CH3COO]-

631.06745

248.1

[M+Na-2H]-

593.02827

220.0

[M]+

572.05305

250.9

[M]-

572.05415

250.9

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

116736-26-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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