CID 191477

4-isothiocyanatobenzoyl-dl-homoserine lactone

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₃S

SMILES

C1COC(=O)C1NC(=O)C2=CC=C(C=C2)N=C=S

InChI

InChI=1S/C12H10N2O3S/c15-11(14-10-5-6-17-12(10)16)8-1-3-9(4-2-8)13-7-18/h1-4,10H,5-6H2,(H,14,15)

InChIKey

WWUPAVIAPDIGCZ-UHFFFAOYSA-N

Compound name

4-isothiocyanato-N-(2-oxooxolan-3-yl)benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 262.0412 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]+	263.048476	158.2
[M+Na]+	285.030418	165.2
[M-H]-	261.033924	167.1
[M+NH4]+	280.075023	175.7
[M+K]+	301.004358	162.8
[M+H-H2O]+	245.038460	151.3
[M+HCOO]-	307.039401	179.0
[M+CH3COO]-	321.055051	197.5
[M+Na-2H]-	283.015866	159.8
[M]+	262.04065142	159.3
[M]-	262.04174858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe