CID 483465

Bdbm1804

Structural Information

Molecular Formula
C14H11ClN2O2S
SMILES
CC1=CC(=CC(=C1)Cl)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C14H11ClN2O2S/c1-9-5-10(15)7-11(6-9)20(18,19)14-4-2-3-13(17)12(14)8-16/h2-7H,17H2,1H3
InChIKey
DSKHTBOXJLSDKF-UHFFFAOYSA-N
Compound name
2-amino-6-(3-chloro-5-methylphenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.02298 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.03026 178.5
[M+Na]+ 329.01220 191.4
[M-H]- 305.01570 185.1
[M+NH4]+ 324.05680 193.2
[M+K]+ 344.98614 184.3
[M+H-H2O]+ 289.02024 166.4
[M+HCOO]- 351.02118 189.5
[M+CH3COO]- 365.03683 212.5
[M+Na-2H]- 326.99765 179.4
[M]+ 306.02243 176.9
[M]- 306.02353 176.9
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.