CID 115450

3-((alpha-carboxy)-p-toluoyl)-8-methyl-3,8-diazabicyclo(3.2.1)octane

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CN1C2CCC1CN(C2)C(=O)C3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C16H20N2O3/c1-17-13-6-7-14(17)10-18(9-13)16(21)12-4-2-11(3-5-12)8-15(19)20/h2-5,13-14H,6-10H2,1H3,(H,19,20)
InChIKey
YWZJREHAYVHVRF-UHFFFAOYSA-N
Compound name
2-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.1474 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15468 168.3
[M+Na]+ 311.13662 173.6
[M-H]- 287.14012 169.7
[M+NH4]+ 306.18122 183.6
[M+K]+ 327.11056 169.9
[M+H-H2O]+ 271.14466 160.6
[M+HCOO]- 333.14560 181.3
[M+CH3COO]- 347.16125 200.1
[M+Na-2H]- 309.12207 167.8
[M]+ 288.14685 165.8
[M]- 288.14795 165.8
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

No patent data available for this compound.