CID 2801573

Maybridge4_000361

Structural Information

Molecular Formula

C₁₄H₁₇NO₂S

SMILES

CCOC(=O)C1=CC=C(C=C1)C(=S)N2CCCC2

InChI

InChI=1S/C14H17NO2S/c1-2-17-14(16)12-7-5-11(6-8-12)13(18)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3

InChIKey

SPRCHGQNEBTYGT-UHFFFAOYSA-N

Compound name

ethyl 4-(pyrrolidine-1-carbothioyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 0
Patents: 263.098 Da
Monoisotopic Mass: 2.7
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]+	264.105276	161.9
[M+Na]+	286.087218	167.9
[M-H]-	262.090724	167.1
[M+NH4]+	281.131823	179.4
[M+K]+	302.061158	164.7
[M+H-H2O]+	246.095260	154.9
[M+HCOO]-	308.096201	176.8
[M+CH3COO]-	322.111851	192.8
[M+Na-2H]-	284.072666	159.5
[M]+	263.09745142	162.5
[M]-	263.09854858	162.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.