CID 45789930

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

Structural Information

Molecular Formula
C13H18N2O2
SMILES
C1CN(CC(CN1)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O2/c16-13(17)12-8-14-6-7-15(10-12)9-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)
InChIKey
LIXSTZLQICRVBW-UHFFFAOYSA-N
Compound name
1-benzyl-1,4-diazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.13683 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.144106 151.9
[M+Na]+ 257.126048 154.4
[M-H]- 233.129554 153.3
[M+NH4]+ 252.170653 164.0
[M+K]+ 273.099988 155.3
[M+H-H2O]+ 217.134090 143.5
[M+HCOO]- 279.135031 165.9
[M+CH3COO]- 293.150681 187.1
[M+Na-2H]- 255.111496 154.5
[M]+ 234.13628142 142.8
[M]- 234.13737858 142.8
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.