CID 486332

Chembl54487

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
COC1=CC=C(C=C1)S(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H12N2O2S/c1-18-10-5-7-11(8-6-10)19(17)14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey
AATAIRNDADQFCI-UHFFFAOYSA-N
Compound name
2-amino-6-(4-methoxyphenyl)sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.06195 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 168.6
[M+Na]+ 295.05117 179.3
[M-H]- 271.05467 174.6
[M+NH4]+ 290.09577 183.3
[M+K]+ 311.02511 174.1
[M+H-H2O]+ 255.05921 155.0
[M+HCOO]- 317.06015 184.0
[M+CH3COO]- 331.07580 209.3
[M+Na-2H]- 293.03662 169.1
[M]+ 272.06140 165.3
[M]- 272.06250 165.3
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.