CID 11252976

Methyl (2e)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

Structural Information

Molecular Formula
C12H12O4
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C(=O)OC
InChI
InChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-8H,1-2H3/b8-7+
InChIKey
PZFZTRCQJQJNNP-BQYQJAHWSA-N
Compound name
methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

220.07356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.1
[M+Na]+ 243.06278 153.5
[M-H]- 219.06628 149.8
[M+NH4]+ 238.10738 164.4
[M+K]+ 259.03672 152.2
[M+H-H2O]+ 203.07082 139.9
[M+HCOO]- 265.07176 169.2
[M+CH3COO]- 279.08741 187.4
[M+Na-2H]- 241.04823 149.7
[M]+ 220.07301 149.8
[M]- 220.07411 149.8
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