CID 17935534

Schembl6656238

Structural Information

Molecular Formula

SMILES

CC1=CC(=CO1)OC(=O)Cl

InChI

InChI=1S/C6H5ClO3/c1-4-2-5(3-9-4)10-6(7)8/h2-3H,1H3

InChIKey

NTAQTFKHJUEKBV-UHFFFAOYSA-N

Compound name

(5-methylfuran-3-yl) carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 159.99272 Da
Monoisotopic Mass: 2.2
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]+	160.999996	126.9
[M+Na]+	182.981938	137.2
[M-H]-	158.985444	131.8
[M+NH4]+	178.026543	149.3
[M+K]+	198.955878	136.5
[M+H-H2O]+	142.989980	123.1
[M+HCOO]-	204.990921	147.5
[M+CH3COO]-	219.006571	172.6
[M+Na-2H]-	180.967386	133.1
[M]+	159.99217142	132.1
[M]-	159.99326858	132.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe