CID 486342

Bdbm1768

Structural Information

Molecular Formula
C14H9F3N2OS
SMILES
C1=CC(=CC(=C1)S(=O)C2=CC=CC(=C2C#N)N)C(F)(F)F
InChI
InChI=1S/C14H9F3N2OS/c15-14(16,17)9-3-1-4-10(7-9)21(20)13-6-2-5-12(19)11(13)8-18/h1-7H,19H2
InChIKey
YBZQARFSHDUPFY-UHFFFAOYSA-N
Compound name
2-amino-6-[3-(trifluoromethyl)phenyl]sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.03876 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04604 172.0
[M+Na]+ 333.02798 182.8
[M-H]- 309.03148 174.1
[M+NH4]+ 328.07258 185.1
[M+K]+ 349.00192 176.7
[M+H-H2O]+ 293.03602 156.2
[M+HCOO]- 355.03696 183.0
[M+CH3COO]- 369.05261 214.4
[M+Na-2H]- 331.01343 171.5
[M]+ 310.03821 163.8
[M]- 310.03931 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.