CID 15563901

3441-03-0

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

UTGGIQHJOAPIPD-UHFFFAOYSA-N

Compound name

methyl 3-carbonochloridoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 472
Patents: 198.00838 Da
Monoisotopic Mass: 2.8
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]+	199.01566	135.5
[M+Na]+	220.99760	144.8
[M-H]-	197.00110	139.7
[M+NH4]+	216.04220	155.8
[M+K]+	236.97154	142.2
[M+H-H2O]+	181.00564	131.0
[M+HCOO]-	243.00658	154.8
[M+CH3COO]-	257.02223	181.6
[M+Na-2H]-	218.98305	140.4
[M]+	198.00783	139.5
[M]-	198.00893	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe