CID 486318

6-amino-2-(3-fluorophenylthio)benzenecarbonitrile

Structural Information

Molecular Formula
C13H9FN2S
SMILES
C1=CC(=CC(=C1)SC2=CC=CC(=C2C#N)N)F
InChI
InChI=1S/C13H9FN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey
ZJXCBXBCZFLMTP-UHFFFAOYSA-N
Compound name
2-amino-6-(3-fluorophenyl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

244.04704 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05432 157.4
[M+Na]+ 267.03626 169.1
[M-H]- 243.03976 162.3
[M+NH4]+ 262.08086 173.5
[M+K]+ 283.01020 162.6
[M+H-H2O]+ 227.04430 143.5
[M+HCOO]- 289.04524 172.8
[M+CH3COO]- 303.06089 168.3
[M+Na-2H]- 265.02171 159.1
[M]+ 244.04649 151.7
[M]- 244.04759 151.7
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

patents stripe