CID 21307302

2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N1C2CC(C1C(=O)O)C=C2
InChI
InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)
InChIKey
VVXJOPNQEYKUMX-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

239.11575 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 156.7
[M+Na]+ 262.10497 163.9
[M-H]- 238.10847 157.4
[M+NH4]+ 257.14957 177.8
[M+K]+ 278.07891 162.9
[M+H-H2O]+ 222.11301 152.9
[M+HCOO]- 284.11395 173.3
[M+CH3COO]- 298.12960 189.0
[M+Na-2H]- 260.09042 157.8
[M]+ 239.11520 158.9
[M]- 239.11630 158.9
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