CID 45098889

Pd-217014

Structural Information

Molecular Formula
C11H19NO2
SMILES
COC(=O)CC1(C[C@H]2CC[C@H]2C1)CN
InChI
InChI=1S/C11H19NO2/c1-14-10(13)6-11(7-12)4-8-2-3-9(8)5-11/h8-9H,2-7,12H2,1H3/t8-,9+,11?
InChIKey
ASBDKEXHKWHAPE-SLHIUPAKSA-N
Compound name
methyl 2-[(1R,5S)-3-(aminomethyl)-3-bicyclo[3.2.0]heptanyl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

26
Patents

197.14159 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.148866 146.7
[M+Na]+ 220.130808 151.0
[M-H]- 196.134314 150.2
[M+NH4]+ 215.175413 163.6
[M+K]+ 236.104748 152.3
[M+H-H2O]+ 180.138850 137.4
[M+HCOO]- 242.139791 166.2
[M+CH3COO]- 256.155441 189.3
[M+Na-2H]- 218.116256 149.1
[M]+ 197.14104142 153.8
[M]- 197.14213858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe