CID 84109238

1,4-dimethyl-1,4-diazepane-6-carboxylic acid dihydrochloride

Structural Information

Molecular Formula
C8H16N2O2
SMILES
CN1CCN(CC(C1)C(=O)O)C
InChI
InChI=1S/C8H16N2O2/c1-9-3-4-10(2)6-7(5-9)8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKey
QJTLWKXDBDFHFF-UHFFFAOYSA-N
Compound name
1,4-dimethyl-1,4-diazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

172.12119 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.128466 132.7
[M+Na]+ 195.110408 137.2
[M-H]- 171.113914 133.2
[M+NH4]+ 190.155013 148.6
[M+K]+ 211.084348 140.7
[M+H-H2O]+ 155.118450 125.6
[M+HCOO]- 217.119391 148.3
[M+CH3COO]- 231.135041 180.5
[M+Na-2H]- 193.095856 135.4
[M]+ 172.12064142 126.5
[M]- 172.12173858 126.5
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

patents stripe