CID 671218

Rac trans-4-cotinine carboxylic acid

Structural Information

Molecular Formula
C11H12N2O3
SMILES
CN1[C@H]([C@H](CC1=O)C(=O)O)C2=CN=CC=C2
InChI
InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10-/m0/s1
InChIKey
DEYLVDCFTICBTB-WPRPVWTQSA-N
Compound name
(2R,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

201
Patents

220.0848 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.092076 146.9
[M+Na]+ 243.074018 155.1
[M-H]- 219.077524 150.1
[M+NH4]+ 238.118623 163.7
[M+K]+ 259.047958 152.4
[M+H-H2O]+ 203.082060 139.5
[M+HCOO]- 265.083001 166.1
[M+CH3COO]- 279.098651 185.3
[M+Na-2H]- 241.059466 148.3
[M]+ 220.08425142 145.5
[M]- 220.08534858 145.5
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.