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]+ 173.128466 138.4
[M+Na]+ 195.110408 143.4
[M-H]- 171.113914 140.7
[M+NH4]+ 190.155013 157.7
[M+K]+ 211.084348 142.5
[M+H-H2O]+ 155.118450 132.6
[M+HCOO]- 217.119391 159.3
[M+CH3COO]- 231.135041 183.8
[M+Na-2H]- 193.095856 139.9
[M]+ 172.12064142 132.3
[M]- 172.12173858 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.