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

38
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 150.1
[M+Na]+ 263.04455 158.2
[M-H]- 239.04805 153.7
[M+NH4]+ 258.08915 168.8
[M+K]+ 279.01849 154.9
[M+H-H2O]+ 223.05259 145.0
[M+HCOO]- 285.05353 168.4
[M+CH3COO]- 299.06918 189.9
[M+Na-2H]- 261.03000 153.3
[M]+ 240.05478 155.1
[M]- 240.05588 155.1
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