CID 57416184

Methyl (1s,3r,4s)-3,4-diaminocyclohexane-1-carboxylate dihydrochloride

Structural Information

Molecular Formula
C8H16N2O2
SMILES
COC(=O)[C@H]1CC[C@@H]([C@@H](C1)N)N
InChI
InChI=1S/C8H16N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7H,2-4,9-10H2,1H3/t5-,6-,7+/m0/s1
InChIKey
DNPPJTNUNGEUQZ-LYFYHCNISA-N
Compound name
methyl (1S,3R,4S)-3,4-diaminocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.12119 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.12847 138.4
[M+Na]+ 195.11041 143.4
[M-H]- 171.11391 140.7
[M+NH4]+ 190.15501 157.7
[M+K]+ 211.08435 142.5
[M+H-H2O]+ 155.11845 132.6
[M+HCOO]- 217.11939 159.3
[M+CH3COO]- 231.13504 183.8
[M+Na-2H]- 193.09586 139.9
[M]+ 172.12064 132.3
[M]- 172.12174 132.3
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.