CID 501213

Schembl7258470

Structural Information

Molecular Formula

C₁₇H₂₁NO₃S

SMILES

CC1=CC(=C(C=C1)C)C(C)S(=O)(=O)C2=CC(=CC(=[N+]2[O-])C)C

InChI

InChI=1S/C17H21NO3S/c1-11-6-7-13(3)16(9-11)15(5)22(20,21)17-10-12(2)8-14(4)18(17)19/h6-10,15H,1-5H3

InChIKey

GJRHUWXXCXHXMY-UHFFFAOYSA-N

Compound name

2-[1-(2,5-dimethylphenyl)ethylsulfonyl]-4,6-dimethyl-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 319.1242 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	320.131476	171.7
[M+Na]+	342.113418	180.6
[M-H]-	318.116924	176.9
[M+NH4]+	337.158023	184.9
[M+K]+	358.087358	171.0
[M+H-H2O]+	302.121460	169.0
[M+HCOO]-	364.122401	185.9
[M+CH3COO]-	378.138051	198.7
[M+Na-2H]-	340.098866	173.8
[M]+	319.12365142	173.8
[M]-	319.12474858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe