CID 5162084

1,3-dimethyl 2-(propan-2-ylidene)propanedioate

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=C(C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3
InChIKey
QJASGQYZCPDCJR-UHFFFAOYSA-N
Compound name
dimethyl 2-propan-2-ylidenepropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

172.07356 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.4
[M+Na]+ 195.062778 142.0
[M-H]- 171.066284 135.9
[M+NH4]+ 190.107383 155.7
[M+K]+ 211.036718 143.3
[M+H-H2O]+ 155.070820 130.8
[M+HCOO]- 217.071761 156.3
[M+CH3COO]- 231.087411 179.9
[M+Na-2H]- 193.048226 136.7
[M]+ 172.07301142 138.4
[M]- 172.07410858 138.4
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