CID 380124

Nsc665526

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
C1CC2=C(C(=CC=C2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])NC1
InChI
InChI=1S/C15H14N2O4S/c18-17(19)12-7-1-2-8-13(12)22(20,21)14-9-3-5-11-6-4-10-16-15(11)14/h1-3,5,7-9,16H,4,6,10H2
InChIKey
PYZIIXRFDQFOBL-UHFFFAOYSA-N
Compound name
8-(2-nitrophenyl)sulfonyl-1,2,3,4-tetrahydroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

318.0674 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 166.7
[M+Na]+ 341.05662 172.0
[M-H]- 317.06012 171.1
[M+NH4]+ 336.10122 178.9
[M+K]+ 357.03056 162.6
[M+H-H2O]+ 301.06466 163.4
[M+HCOO]- 363.06560 179.9
[M+CH3COO]- 377.08125 193.7
[M+Na-2H]- 339.04207 174.5
[M]+ 318.06685 162.9
[M]- 318.06795 162.9
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

patents stripe