CID 486322

Bdbm1747

Structural Information

Molecular Formula
C14H9F3N2S
SMILES
C1=CC(=CC(=C1)SC2=CC=CC(=C2C#N)N)C(F)(F)F
InChI
InChI=1S/C14H9F3N2S/c15-14(16,17)9-3-1-4-10(7-9)20-13-6-2-5-12(19)11(13)8-18/h1-7H,19H2
InChIKey
UUJOBWGNKWEIMI-UHFFFAOYSA-N
Compound name
2-amino-6-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

294.04385 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.05113 167.3
[M+Na]+ 317.03307 178.5
[M-H]- 293.03657 169.4
[M+NH4]+ 312.07767 181.2
[M+K]+ 333.00701 171.8
[M+H-H2O]+ 277.04111 151.7
[M+HCOO]- 339.04205 179.0
[M+CH3COO]- 353.05770 212.4
[M+Na-2H]- 315.01852 167.9
[M]+ 294.04330 159.1
[M]- 294.04440 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.