CID 3018516

Allyl chlorooxoacetate

Structural Information

Molecular Formula
C5H5ClO3
SMILES
C=CCOC(=O)C(=O)Cl
InChI
InChI=1S/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
InChIKey
HNOLIWBAJVIBOU-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-chloro-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

436
Patents

147.99272 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.00000 123.6
[M+Na]+ 170.98194 132.5
[M-H]- 146.98544 124.3
[M+NH4]+ 166.02654 145.7
[M+K]+ 186.95588 130.9
[M+H-H2O]+ 130.98998 120.5
[M+HCOO]- 192.99092 142.7
[M+CH3COO]- 207.00657 172.2
[M+Na-2H]- 168.96739 128.6
[M]+ 147.99217 127.3
[M]- 147.99327 127.3
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