CID 46941821

1204809-89-1

Structural Information

Molecular Formula
C13H19NO4
SMILES
CC(C)(C)OC(=O)N1C2CCC1C=C(C2)C(=O)O
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h6,9-10H,4-5,7H2,1-3H3,(H,15,16)
InChIKey
FDEKZKWYTOTCTN-UHFFFAOYSA-N
Compound name
8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

253.13141 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.138686 159.2
[M+Na]+ 276.120628 165.2
[M-H]- 252.124134 159.2
[M+NH4]+ 271.165233 177.9
[M+K]+ 292.094568 163.9
[M+H-H2O]+ 236.128670 154.5
[M+HCOO]- 298.129611 173.3
[M+CH3COO]- 312.145261 192.1
[M+Na-2H]- 274.106076 161.1
[M]+ 253.13086142 159.6
[M]- 253.13195858 159.6
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