CID 501133

Dimenoxypyrin

Structural Information

Molecular Formula

C₁₅H₁₇NO₃S

SMILES

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

InChI

InChI=1S/C15H17NO3S/c1-11-7-8-12(2)14(10-11)13(3)20(18,19)15-6-4-5-9-16(15)17/h4-10,13H,1-3H3

InChIKey

SMPPYMOPSFKMQX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 152
Patents: 291.09293 Da
Monoisotopic Mass: 2.1
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]+	292.10021	164.2
[M+Na]+	314.08215	172.4
[M-H]-	290.08565	169.1
[M+NH4]+	309.12675	178.0
[M+K]+	330.05609	163.1
[M+H-H2O]+	274.09019	161.5
[M+HCOO]-	336.09113	179.2
[M+CH3COO]-	350.10678	190.4
[M+Na-2H]-	312.06760	168.3
[M]+	291.09238	164.8
[M]-	291.09348	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe