CID 18173155

3-(tert-butyl carboxy)but-3-enoic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(C)(C)OC(=O)C(=C)CC(=O)O
InChI
InChI=1S/C9H14O4/c1-6(5-7(10)11)8(12)13-9(2,3)4/h1,5H2,2-4H3,(H,10,11)
InChIKey
GGLBOGJDDIJGCW-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonyl]but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

186.0892 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 139.5
[M+Na]+ 209.078418 145.9
[M-H]- 185.081924 138.5
[M+NH4]+ 204.123023 158.7
[M+K]+ 225.052358 145.9
[M+H-H2O]+ 169.086460 135.6
[M+HCOO]- 231.087401 158.0
[M+CH3COO]- 245.103051 180.3
[M+Na-2H]- 207.063866 141.9
[M]+ 186.08865142 141.2
[M]- 186.08974858 141.2
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