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

50
Patents

240.05533 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.062606 150.1
[M+Na]+ 263.044548 158.2
[M-H]- 239.048054 153.7
[M+NH4]+ 258.089153 168.8
[M+K]+ 279.018488 154.9
[M+H-H2O]+ 223.052590 145.0
[M+HCOO]- 285.053531 168.4
[M+CH3COO]- 299.069181 189.9
[M+Na-2H]- 261.029996 153.3
[M]+ 240.05478142 155.1
[M]- 240.05587858 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