CID 11830408

29169-64-0

Structural Information

Molecular Formula
C9H7ClO3
SMILES
C1=CC=C(C=C1)[C@H](C(=O)Cl)OC=O
InChI
InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1
InChIKey
ZNLABNPTWSKGDX-MRVPVSSYSA-N
Compound name
[(1R)-2-chloro-2-oxo-1-phenylethyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

198.00838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01566 136.3
[M+Na]+ 220.99760 144.6
[M-H]- 197.00110 140.0
[M+NH4]+ 216.04220 156.2
[M+K]+ 236.97154 141.9
[M+H-H2O]+ 181.00564 131.5
[M+HCOO]- 243.00658 155.6
[M+CH3COO]- 257.02223 181.1
[M+Na-2H]- 218.98305 141.8
[M]+ 198.00783 140.0
[M]- 198.00893 140.0
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