CID 11159939

Methyl 2-(carbonochloridoyl)benzoate

Structural Information

Molecular Formula
C9H7ClO3
SMILES
COC(=O)C1=CC=CC=C1C(=O)Cl
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3
InChIKey
GNBWUEAMCSHHMO-UHFFFAOYSA-N
Compound name
methyl 2-carbonochloridoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

442
Patents

198.00838 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe