PubChemLite - 1256918-39-4 (C29H28Cl2F2N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CN(C(=N1)C(C)(C)C2=C(C=CC=C2Cl)Cl)C3=C(C=C(C=C3)C4=CC(=C(C(=C4)S(=O)(=O)C)CO)F)F)O

InChI

InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3

InChIKey

HNAJDMYOTDNOBK-UHFFFAOYSA-N

Compound name

2-[2-[2-(2,6-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol

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]+	609.11878	239.8
[M+Na]+	631.10072	250.0
[M-H]-	607.10422	246.4
[M+NH4]+	626.14532	242.9
[M+K]+	647.07466	241.7
[M+H-H2O]+	591.10876	230.0
[M+HCOO]-	653.10970	236.8
[M+CH3COO]-	667.12535	253.1
[M+Na-2H]-	629.08617	235.7
[M]+	608.11095	247.1
[M]-	608.11205	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.11878

239.8

[M+Na]+

631.10072

250.0

[M-H]-

607.10422

246.4

[M+NH4]+

626.14532

242.9

[M+K]+

647.07466

241.7

[M+H-H2O]+

591.10876

230.0

[M+HCOO]-

653.10970

236.8

[M+CH3COO]-

667.12535

253.1

[M+Na-2H]-

629.08617

235.7

[M]+

608.11095

247.1

[M]-

608.11205

247.1

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

1256918-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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