PubChemLite - 141599-49-7 (C24H27BrN4O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=C(C(=CC(=N3)C)C)C#N

InChI

InChI=1S/C24H27BrN4O3S/c1-7-32-24(31)21-19(12-33-23-15(10-26)13(2)8-14(3)27-23)29(6)18-9-17(25)22(30)16(20(18)21)11-28(4)5/h8-9,30H,7,11-12H2,1-6H3

InChIKey

SJXQWSKJDSIIRC-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-methylindole-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]+	531.10598	211.8
[M+Na]+	553.08792	225.7
[M-H]-	529.09142	217.5
[M+NH4]+	548.13252	221.7
[M+K]+	569.06186	212.3
[M+H-H2O]+	513.09596	202.4
[M+HCOO]-	575.09690	223.3
[M+CH3COO]-	589.11255	251.7
[M+Na-2H]-	551.07337	208.1
[M]+	530.09815	232.6
[M]-	530.09925	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.10598

211.8

[M+Na]+

553.08792

225.7

[M-H]-

529.09142

217.5

[M+NH4]+

548.13252

221.7

[M+K]+

569.06186

212.3

[M+H-H2O]+

513.09596

202.4

[M+HCOO]-

575.09690

223.3

[M+CH3COO]-

589.11255

251.7

[M+Na-2H]-

551.07337

208.1

[M]+

530.09815

232.6

[M]-

530.09925

232.6

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

141599-49-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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