CID 486350

Chembl57064

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)O
InChI
InChI=1S/C14H12N2O3S/c1-9-5-10(17)7-11(6-9)20(18,19)14-4-2-3-13(16)12(14)8-15/h2-7,17H,16H2,1H3
InChIKey
FTUHXFCPQUYRKS-UHFFFAOYSA-N
Compound name
2-amino-6-(3-hydroxy-5-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

288.05685 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 176.1
[M+Na]+ 311.04607 187.5
[M-H]- 287.04957 181.3
[M+NH4]+ 306.09067 189.7
[M+K]+ 327.02001 181.9
[M+H-H2O]+ 271.05411 163.1
[M+HCOO]- 333.05505 189.9
[M+CH3COO]- 347.07070 209.1
[M+Na-2H]- 309.03152 177.0
[M]+ 288.05630 172.1
[M]- 288.05740 172.1
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.