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

6
Patents

214.00328 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01056 138.4
[M+Na]+ 236.99250 147.6
[M-H]- 212.99600 142.6
[M+NH4]+ 232.03710 158.0
[M+K]+ 252.96644 145.7
[M+H-H2O]+ 197.00054 133.7
[M+HCOO]- 259.00148 157.9
[M+CH3COO]- 273.01713 183.0
[M+Na-2H]- 234.97795 143.3
[M]+ 214.00273 143.8
[M]- 214.00383 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