CID 486345

Chembl55862

Structural Information

Molecular Formula
C14H11ClN2OS
SMILES
CC1=CC(=CC(=C1)Cl)S(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H11ClN2OS/c1-9-5-10(15)7-11(6-9)19(18)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
InChIKey
WSCFYUPTXVJCQG-UHFFFAOYSA-N
Compound name
2-amino-6-(3-chloro-5-methylphenyl)sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

290.02808 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03536 171.4
[M+Na]+ 313.01730 183.9
[M-H]- 289.02080 177.8
[M+NH4]+ 308.06190 186.7
[M+K]+ 328.99124 176.6
[M+H-H2O]+ 273.02534 159.3
[M+HCOO]- 335.02628 182.7
[M+CH3COO]- 349.04193 211.7
[M+Na-2H]- 311.00275 170.9
[M]+ 290.02753 169.3
[M]- 290.02863 169.3
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.