PubChemLite - Nsc671133 (C27H14F3N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C3=C(C(=C(S3)C#N)OC(=O)C4=CC=C(C=C4)C(F)(F)F)C(=O)N(C2=S)C5=CC=CC=C5

InChI

InChI=1S/C27H14F3N3O3S2/c28-27(29,30)17-13-11-16(12-14-17)25(35)36-22-20(15-31)38-24-21(22)23(34)32(18-7-3-1-4-8-18)26(37)33(24)19-9-5-2-6-10-19/h1-14H

InChIKey

QUBWWRLPDIUNCX-UHFFFAOYSA-N

Compound name

(6-cyano-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) 4-(trifluoromethyl)benzoate

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]+	550.05013	240.6
[M+Na]+	572.03207	254.8
[M-H]-	548.03557	246.1
[M+NH4]+	567.07667	245.2
[M+K]+	588.00601	243.2
[M+H-H2O]+	532.04011	222.6
[M+HCOO]-	594.04105	244.6
[M+CH3COO]-	608.05670	245.5
[M+Na-2H]-	570.01752	236.7
[M]+	549.04230	238.6
[M]-	549.04340	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.05013

240.6

[M+Na]+

572.03207

254.8

[M-H]-

548.03557

246.1

[M+NH4]+

567.07667

245.2

[M+K]+

588.00601

243.2

[M+H-H2O]+

532.04011

222.6

[M+HCOO]-

594.04105

244.6

[M+CH3COO]-

608.05670

245.5

[M+Na-2H]-

570.01752

236.7

[M]+

549.04230

238.6

[M]-

549.04340

238.6

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

Nsc671133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe