PubChemLite - 103961-78-0 (C24H20F6N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\C2=NN(C=N2)C[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)OCC(C(F)F)(F)F

InChI

InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2/b8-3-/t23-/m1/s1

InChIKey

FZEJTXCSLUORDW-BGLDCGIESA-N

Compound name

(2R)-2-(2,4-difluorophenyl)-1-[3-[(Z)-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethenyl]-1,2,4-triazol-1-yl]-3-(1,2,4-triazol-1-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]+	539.16248	204.3
[M+Na]+	561.14442	209.2
[M+NH4]+	556.18902	202.9
[M+K]+	577.11836	208.7
[M-H]-	537.14792	198.4
[M+Na-2H]-	559.12987	206.6
[M]+	538.15465	202.7
[M]-	538.15575	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16248

204.3

[M+Na]+

561.14442

209.2

[M+NH4]+

556.18902

202.9

[M+K]+

577.11836

208.7

[M-H]-

537.14792

198.4

[M+Na-2H]-

559.12987

206.6

[M]+

538.15465

202.7

[M]-

538.15575

202.7

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

103961-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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