CID 207218

29364-12-3

Structural Information

Molecular Formula
C18H23ClN2O4
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)O[C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)N3C
InChI
InChI=1S/C18H23ClN2O4/c1-10-5-4-6-12(19)16(10)20-18(23)25-14-9-11-7-8-13(21(11)2)15(14)17(22)24-3/h4-6,11,13-15H,7-9H2,1-3H3,(H,20,23)/t11-,13+,14+,15+/m1/s1
InChIKey
NEHKWWYKJPWAIL-UNQGMJICSA-N
Compound name
methyl (1S,2S,3S,5R)-3-[(2-chloro-6-methylphenyl)carbamoyloxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.13464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14192 185.8
[M+Na]+ 389.12386 192.3
[M-H]- 365.12736 190.2
[M+NH4]+ 384.16846 201.2
[M+K]+ 405.09780 188.3
[M+H-H2O]+ 349.13190 179.3
[M+HCOO]- 411.13284 197.6
[M+CH3COO]- 425.14849 217.9
[M+Na-2H]- 387.10931 183.9
[M]+ 366.13409 188.9
[M]- 366.13519 188.9
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

No patent data available for this compound.