CID 21580

Thiocyanatoacetic acid pentyl ester

Structural Information

Molecular Formula

C₈H₁₃NO₂S

SMILES

CCCCCOC(=O)CSC#N

InChI

InChI=1S/C8H13NO2S/c1-2-3-4-5-11-8(10)6-12-7-9/h2-6H2,1H3

InChIKey

USRQZOYSVUTGMQ-UHFFFAOYSA-N

Compound name

pentyl 2-thiocyanatoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 187.0667 Da
Monoisotopic Mass: 2.6
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]+	188.07398	140.5
[M+Na]+	210.05592	149.0
[M-H]-	186.05942	141.9
[M+NH4]+	205.10052	159.2
[M+K]+	226.02986	148.4
[M+H-H2O]+	170.06396	128.9
[M+HCOO]-	232.06490	155.1
[M+CH3COO]-	246.08055	193.7
[M+Na-2H]-	208.04137	142.4
[M]+	187.06615	140.9
[M]-	187.06725	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe