CID 51911

Brn 2737859

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

CC#CCOC(=O)NC1=CC=C(C=C1)SC#N

InChI

InChI=1S/C12H10N2O2S/c1-2-3-8-16-12(15)14-10-4-6-11(7-5-10)17-9-13/h4-7H,8H2,1H3,(H,14,15)

InChIKey

ZYMKQLSJPXXGRO-UHFFFAOYSA-N

Compound name

but-2-ynyl N-(4-thiocyanatophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.0463 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]+	247.053576	170.3
[M+Na]+	269.035518	179.9
[M-H]-	245.039024	173.8
[M+NH4]+	264.080123	182.0
[M+K]+	285.009458	176.2
[M+H-H2O]+	229.043560	155.4
[M+HCOO]-	291.044501	178.2
[M+CH3COO]-	305.060151	217.9
[M+Na-2H]-	267.020966	169.5
[M]+	246.04575142	164.1
[M]-	246.04684858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.