CID 381403

Nsc667948

Structural Information

Molecular Formula
C16H16N2O4S
SMILES
CC1=CC2=C(C(=C1)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])NCCC2
InChI
InChI=1S/C16H16N2O4S/c1-11-9-12-5-4-8-17-16(12)15(10-11)23(21,22)14-7-3-2-6-13(14)18(19)20/h2-3,6-7,9-10,17H,4-5,8H2,1H3
InChIKey
LJVCLFHCGDJIDD-UHFFFAOYSA-N
Compound name
6-methyl-8-(2-nitrophenyl)sulfonyl-1,2,3,4-tetrahydroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

332.08307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09035 171.4
[M+Na]+ 355.07229 177.1
[M-H]- 331.07579 176.0
[M+NH4]+ 350.11689 183.3
[M+K]+ 371.04623 167.5
[M+H-H2O]+ 315.08033 168.1
[M+HCOO]- 377.08127 184.2
[M+CH3COO]- 391.09692 197.9
[M+Na-2H]- 353.05774 178.1
[M]+ 332.08252 168.4
[M]- 332.08362 168.4
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.