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]+ 235.14411 151.9
[M+Na]+ 257.12605 154.4
[M-H]- 233.12955 153.3
[M+NH4]+ 252.17065 164.0
[M+K]+ 273.09999 155.3
[M+H-H2O]+ 217.13409 143.5
[M+HCOO]- 279.13503 165.9
[M+CH3COO]- 293.15068 187.1
[M+Na-2H]- 255.11150 154.5
[M]+ 234.13628 142.8
[M]- 234.13738 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.