CID 466937

1-(benzenesulfonylsulfonyl)-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula
C16H12N2O4S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)S(=O)(=O)N2C(C=CC3=CC=CC=C32)C#N
InChI
InChI=1S/C16H12N2O4S2/c17-12-14-11-10-13-6-4-5-9-16(13)18(14)24(21,22)23(19,20)15-7-2-1-3-8-15/h1-11,14H
InChIKey
HGNUWJSPOVRQKV-UHFFFAOYSA-N
Compound name
1-(benzenesulfonylsulfonyl)-2H-quinoline-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.02383 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.03111 198.7
[M+Na]+ 383.01305 209.9
[M-H]- 359.01655 203.7
[M+NH4]+ 378.05765 209.8
[M+K]+ 398.98699 202.9
[M+H-H2O]+ 343.02109 185.2
[M+HCOO]- 405.02203 204.5
[M+CH3COO]- 419.03768 215.9
[M+Na-2H]- 380.99850 202.5
[M]+ 360.02328 196.2
[M]- 360.02438 196.2
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.