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

5
Patents

220.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 147.3
[M+Na]+ 243.11041 150.0
[M-H]- 219.11391 149.9
[M+NH4]+ 238.15501 160.5
[M+K]+ 259.08435 151.7
[M+H-H2O]+ 203.11845 138.7
[M+HCOO]- 265.11939 163.1
[M+CH3COO]- 279.13504 184.3
[M+Na-2H]- 241.09586 151.6
[M]+ 220.12064 139.1
[M]- 220.12174 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