PubChemLite - Crinecerfont (C27H28ClFN2OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=C(C=C(C(=C4)C)OC)Cl)F

InChI

InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1

InChIKey

IEAKXXNRGSLYTQ-DEOSSOPVSA-N

Compound name

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

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]+	483.16678	204.8
[M+Na]+	505.14872	219.3
[M+NH4]+	500.19332	209.5
[M+K]+	521.12266	208.9
[M-H]-	481.15222	208.7
[M+Na-2H]-	503.13417	211.1
[M]+	482.15895	209.0
[M]-	482.16005	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16678

204.8

[M+Na]+

505.14872

219.3

[M+NH4]+

500.19332

209.5

[M+K]+

521.12266

208.9

[M-H]-

481.15222

208.7

[M+Na-2H]-

503.13417

211.1

[M]+

482.15895

209.0

[M]-

482.16005

209.0

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

Crinecerfont

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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