CID 2756254

27914-73-4

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=C(C=C1)C(=O)Cl

InChI

InChI=1S/C9H7ClO3/c1-6(11)13-8-4-2-7(3-5-8)9(10)12/h2-5H,1H3

InChIKey

CGEOYYBCLBIBLG-UHFFFAOYSA-N

Compound name

(4-carbonochloridoylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 806
Patents: 198.00838 Da
Monoisotopic Mass: 1.9
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]+	199.015656	135.5
[M+Na]+	220.997598	144.8
[M-H]-	197.001104	139.7
[M+NH4]+	216.042203	155.8
[M+K]+	236.971538	142.2
[M+H-H2O]+	181.005640	131.0
[M+HCOO]-	243.006581	154.8
[M+CH3COO]-	257.022231	181.6
[M+Na-2H]-	218.983046	140.4
[M]+	198.00783142	139.5
[M]-	198.00892858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe