CID 380125

Nsc665527

Structural Information

Molecular Formula
C15H13ClN2O4S
SMILES
C1CC2=C(C(=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])NC1
InChI
InChI=1S/C15H13ClN2O4S/c16-11-8-10-4-3-7-17-15(10)14(9-11)23(21,22)13-6-2-1-5-12(13)18(19)20/h1-2,5-6,8-9,17H,3-4,7H2
InChIKey
XUPBUXBIAOXTEY-UHFFFAOYSA-N
Compound name
6-chloro-8-(2-nitrophenyl)sulfonyl-1,2,3,4-tetrahydroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.02844 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.03572 173.4
[M+Na]+ 375.01766 179.8
[M-H]- 351.02116 177.9
[M+NH4]+ 370.06226 185.3
[M+K]+ 390.99160 169.4
[M+H-H2O]+ 335.02570 171.2
[M+HCOO]- 397.02664 182.0
[M+CH3COO]- 411.04229 198.6
[M+Na-2H]- 373.00311 180.0
[M]+ 352.02789 172.2
[M]- 352.02899 172.2
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