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	201.9
[M+Na]+	505.14872	217.9
[M-H]-	481.15222	212.0
[M+NH4]+	500.19332	208.7
[M+K]+	521.12266	205.4
[M+H-H2O]+	465.15676	189.7
[M+HCOO]-	527.15770	210.6
[M+CH3COO]-	541.17335	210.8
[M+Na-2H]-	503.13417	196.3
[M]+	482.15895	207.1
[M]-	482.16005	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16678

201.9

[M+Na]+

505.14872

217.9

[M-H]-

481.15222

212.0

[M+NH4]+

500.19332

208.7

[M+K]+

521.12266

205.4

[M+H-H2O]+

465.15676

189.7

[M+HCOO]-

527.15770

210.6

[M+CH3COO]-

541.17335

210.8

[M+Na-2H]-

503.13417

196.3

[M]+

482.15895

207.1

[M]-

482.16005

207.1

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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