CID 3050829

Pyridine, 4-(2-(3-nitro-p-tolylsulfonyl)ethyl)-, hydrochloride

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)CCC2=CC=NC=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O4S/c1-11-2-3-13(10-14(11)16(17)18)21(19,20)9-6-12-4-7-15-8-5-12/h2-5,7-8,10H,6,9H2,1H3
InChIKey
CWKKXEXNWAPPBT-UHFFFAOYSA-N
Compound name
4-[2-(4-methyl-3-nitrophenyl)sulfonylethyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 166.9
[M+Na]+ 329.05662 174.1
[M-H]- 305.06012 172.7
[M+NH4]+ 324.10122 179.7
[M+K]+ 345.03056 165.5
[M+H-H2O]+ 289.06466 163.2
[M+HCOO]- 351.06560 184.9
[M+CH3COO]- 365.08125 194.7
[M+Na-2H]- 327.04207 173.4
[M]+ 306.06685 168.2
[M]- 306.06795 168.2
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

No patent data available for this compound.