CID 520524

3137-84-6

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

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

InChI

InChI=1S/C10H9NO2S/c1-2-13-10(12)8-4-3-5-9(6-8)11-7-14/h3-6H,2H2,1H3

InChIKey

MCHONYMFRSKTLR-UHFFFAOYSA-N

Compound name

ethyl 3-isothiocyanatobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 207.0354 Da
Monoisotopic Mass: 3.9
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]+	208.042676	142.6
[M+Na]+	230.024618	150.9
[M-H]-	206.028124	148.0
[M+NH4]+	225.069223	162.6
[M+K]+	245.998558	148.1
[M+H-H2O]+	190.032660	136.2
[M+HCOO]-	252.033601	164.0
[M+CH3COO]-	266.049251	187.6
[M+Na-2H]-	228.010066	146.0
[M]+	207.03485142	146.5
[M]-	207.03594858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe