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

6
Patents

332.08307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.090346 171.4
[M+Na]+ 355.072288 177.1
[M-H]- 331.075794 176.0
[M+NH4]+ 350.116893 183.3
[M+K]+ 371.046228 167.5
[M+H-H2O]+ 315.080330 168.1
[M+HCOO]- 377.081271 184.2
[M+CH3COO]- 391.096921 197.9
[M+Na-2H]- 353.057736 178.1
[M]+ 332.08252142 168.4
[M]- 332.08361858 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

patents stripe