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

216
Patents

220.0848 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 146.9
[M+Na]+ 243.07402 155.1
[M-H]- 219.07752 150.1
[M+NH4]+ 238.11862 163.7
[M+K]+ 259.04796 152.4
[M+H-H2O]+ 203.08206 139.5
[M+HCOO]- 265.08300 166.1
[M+CH3COO]- 279.09865 185.3
[M+Na-2H]- 241.05947 148.3
[M]+ 220.08425 145.5
[M]- 220.08535 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.