CID 5371699

Methyl 4,4-dimethoxybut-2-enoate

Structural Information

Molecular Formula
C7H12O4
SMILES
COC(/C=C/C(=O)OC)OC
InChI
InChI=1S/C7H12O4/c1-9-6(8)4-5-7(10-2)11-3/h4-5,7H,1-3H3/b5-4+
InChIKey
CWHHPNNHJKOQQV-SNAWJCMRSA-N
Compound name
methyl (E)-4,4-dimethoxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

160.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.7
[M+Na]+ 183.06278 139.7
[M-H]- 159.06628 133.0
[M+NH4]+ 178.10738 153.6
[M+K]+ 199.03672 140.9
[M+H-H2O]+ 143.07082 127.9
[M+HCOO]- 205.07176 155.6
[M+CH3COO]- 219.08741 176.7
[M+Na-2H]- 181.04823 136.9
[M]+ 160.07301 137.4
[M]- 160.07411 137.4
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