CID 18993004

Methyl 3-[(chlorocarbonyl)oxy]benzoate

Structural Information

Molecular Formula
C9H7ClO4
SMILES
COC(=O)C1=CC(=CC=C1)OC(=O)Cl
InChI
InChI=1S/C9H7ClO4/c1-13-8(11)6-3-2-4-7(5-6)14-9(10)12/h2-5H,1H3
InChIKey
ODWYTEUMGMKEDB-UHFFFAOYSA-N
Compound name
methyl 3-carbonochloridoyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.00328 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.010556 138.4
[M+Na]+ 236.992498 147.6
[M-H]- 212.996004 142.6
[M+NH4]+ 232.037103 158.0
[M+K]+ 252.966438 145.7
[M+H-H2O]+ 197.000540 133.7
[M+HCOO]- 259.001481 157.9
[M+CH3COO]- 273.017131 183.0
[M+Na-2H]- 234.977946 143.3
[M]+ 214.00273142 143.8
[M]- 214.00382858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe