CID 45108229

117428-51-0

Structural Information

Molecular Formula
C12H13ClO3
SMILES
CO/C=C(\C1=CC=CC=C1CCl)/C(=O)OC
InChI
InChI=1S/C12H13ClO3/c1-15-8-11(12(14)16-2)10-6-4-3-5-9(10)7-13/h3-6,8H,7H2,1-2H3/b11-8+
InChIKey
QHBMFLGCOYKWJH-DHZHZOJOSA-N
Compound name
methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

240.05533 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06261 150.5
[M+Na]+ 263.04455 163.1
[M+NH4]+ 258.08915 158.0
[M+K]+ 279.01849 156.7
[M-H]- 239.04805 151.4
[M+Na-2H]- 261.03000 156.1
[M]+ 240.05478 152.7
[M]- 240.05588 152.7
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