PubChemLite - Bis(4-fluorophenyl)-methoxy-oxo-[?]carbonitrile (C27H18F2N4O2S)

Structural Information

Molecular Formula

SMILES

COC1=NC2=C(C(=C1C#N)C3=CC=C(C=C3)F)SC4=NC5=C(C(N24)C6=CC=C(C=C6)F)C(=O)CCC5

InChI

InChI=1S/C27H18F2N4O2S/c1-35-26-18(13-30)21(14-5-9-16(28)10-6-14)24-25(32-26)33-23(15-7-11-17(29)12-8-15)22-19(31-27(33)36-24)3-2-4-20(22)34/h5-12,23H,2-4H2,1H3

InChIKey

FVDGIRVWKQHVNW-UHFFFAOYSA-N

Compound name

9,15-bis(4-fluorophenyl)-13-methoxy-7-oxo-17-thia-2,10,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),12,14-pentaene-14-carbonitrile

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]+	501.11913	220.9
[M+Na]+	523.10107	234.2
[M-H]-	499.10457	224.1
[M+NH4]+	518.14567	227.6
[M+K]+	539.07501	220.8
[M+H-H2O]+	483.10911	202.3
[M+HCOO]-	545.11005	224.4
[M+CH3COO]-	559.12570	225.9
[M+Na-2H]-	521.08652	217.2
[M]+	500.11130	216.4
[M]-	500.11240	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.11913

220.9

[M+Na]+

523.10107

234.2

[M-H]-

499.10457

224.1

[M+NH4]+

518.14567

227.6

[M+K]+

539.07501

220.8

[M+H-H2O]+

483.10911

202.3

[M+HCOO]-

545.11005

224.4

[M+CH3COO]-

559.12570

225.9

[M+Na-2H]-

521.08652

217.2

[M]+

500.11130

216.4

[M]-

500.11240

216.4

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

Bis(4-fluorophenyl)-methoxy-oxo-[?]carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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