CID 6510241

126826-60-6

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₄S

SMILES

CCCCN\1CCC/C1=N/S(=O)(=O)C2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C16H22N2O4S/c1-3-4-11-18-12-5-6-15(18)17-23(20,21)14-9-7-13(8-10-14)16(19)22-2/h7-10H,3-6,11-12H2,1-2H3/b17-15-

InChIKey

BHRCXEJEISUWAX-ICFOKQHNSA-N

Compound name

methyl 4-[(Z)-(1-butylpyrrolidin-2-ylidene)amino]sulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.13004 Da
Monoisotopic Mass: 2.3
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]+	339.137316	179.6
[M+Na]+	361.119258	185.6
[M-H]-	337.122764	186.0
[M+NH4]+	356.163863	194.4
[M+K]+	377.093198	182.6
[M+H-H2O]+	321.127300	172.0
[M+HCOO]-	383.128241	196.4
[M+CH3COO]-	397.143891	209.6
[M+Na-2H]-	359.104706	179.2
[M]+	338.12949142	183.8
[M]-	338.13058858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.