PubChemLite - 107711-01-3 (C21H16Cl2FN3O2S)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)[C@](C2=CC=C(C=C2)F)([C@](CN3C=NC=N3)(C4=C(C=C(C=C4)Cl)Cl)O)O

InChI

InChI=1S/C21H16Cl2FN3O2S/c22-15-5-8-17(18(23)10-15)20(28,11-27-13-25-12-26-27)21(29,19-2-1-9-30-19)14-3-6-16(24)7-4-14/h1-10,12-13,28-29H,11H2/t20-,21+/m0/s1

InChIKey

QCCVNGXNPDINLL-LEWJYISDSA-N

Compound name

(1S,2R)-2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propane-1,2-diol

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]+	464.03972	203.6
[M+Na]+	486.02166	214.2
[M-H]-	462.02516	210.3
[M+NH4]+	481.06626	212.3
[M+K]+	501.99560	205.7
[M+H-H2O]+	446.02970	194.5
[M+HCOO]-	508.03064	206.3
[M+CH3COO]-	522.04629	211.9
[M+Na-2H]-	484.00711	202.9
[M]+	463.03189	208.7
[M]-	463.03299	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.03972

203.6

[M+Na]+

486.02166

214.2

[M-H]-

462.02516

210.3

[M+NH4]+

481.06626

212.3

[M+K]+

501.99560

205.7

[M+H-H2O]+

446.02970

194.5

[M+HCOO]-

508.03064

206.3

[M+CH3COO]-

522.04629

211.9

[M+Na-2H]-

484.00711

202.9

[M]+

463.03189

208.7

[M]-

463.03299

208.7

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

107711-01-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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