CID 2735894

210356-63-1

Structural Information

Molecular Formula

C₁₁H₇FN₂S

SMILES

C1=CC(=CC=C1C2=CC(=C(S2)C#N)N)F

InChI

InChI=1S/C11H7FN2S/c12-8-3-1-7(2-4-8)10-5-9(14)11(6-13)15-10/h1-5H,14H2

InChIKey

TYZQYMLLLAZYPN-UHFFFAOYSA-N

Compound name

3-amino-5-(4-fluorophenyl)thiophene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 29
Patents: 218.0314 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

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]+	219.038676	151.1
[M+Na]+	241.020618	163.7
[M-H]-	217.024124	156.5
[M+NH4]+	236.065223	169.9
[M+K]+	256.994558	157.9
[M+H-H2O]+	201.028660	137.8
[M+HCOO]-	263.029601	167.8
[M+CH3COO]-	277.045251	163.1
[M+Na-2H]-	239.006066	151.5
[M]+	218.03085142	145.7
[M]-	218.03194858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe