CID 28377652

Phenyl 1,4-diazepane-1-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CNCCN(C1)C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O2/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKey
ZWBYUPCGKNBBRV-UHFFFAOYSA-N
Compound name
phenyl 1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

220.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 147.3
[M+Na]+ 243.110408 150.0
[M-H]- 219.113914 149.9
[M+NH4]+ 238.155013 160.5
[M+K]+ 259.084348 151.7
[M+H-H2O]+ 203.118450 138.7
[M+HCOO]- 265.119391 163.1
[M+CH3COO]- 279.135041 184.3
[M+Na-2H]- 241.095856 151.6
[M]+ 220.12064142 139.1
[M]- 220.12173858 139.1
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