CID 2807147

Oprea1_780394

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC#N)CC2=CN=CC=C2

InChI

InChI=1S/C16H17N3O2S/c1-14-5-7-16(8-6-14)22(20,21)19(11-3-9-17)13-15-4-2-10-18-12-15/h2,4-8,10,12H,3,11,13H2,1H3

InChIKey

JEFVYVJYOABCEB-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 315.10416 Da
Monoisotopic Mass: 1.5
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]+	316.111436	181.1
[M+Na]+	338.093378	189.9
[M-H]-	314.096884	186.3
[M+NH4]+	333.137983	193.1
[M+K]+	354.067318	185.2
[M+H-H2O]+	298.101420	165.7
[M+HCOO]-	360.102361	195.2
[M+CH3COO]-	374.118011	217.2
[M+Na-2H]-	336.078826	183.7
[M]+	315.10361142	179.2
[M]-	315.10470858	179.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.