CID 16740691

946386-48-7

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC(C)(C)OC(=O)N1CCCNC2=CC=CC=C21
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-10-6-9-15-11-7-4-5-8-12(11)16/h4-5,7-8,15H,6,9-10H2,1-3H3
InChIKey
ILSLJZOITJMIFR-UHFFFAOYSA-N
Compound name
tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.15248 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15976 155.3
[M+Na]+ 271.14170 159.9
[M-H]- 247.14520 156.6
[M+NH4]+ 266.18630 169.5
[M+K]+ 287.11564 161.3
[M+H-H2O]+ 231.14974 148.4
[M+HCOO]- 293.15068 169.0
[M+CH3COO]- 307.16633 192.0
[M+Na-2H]- 269.12715 160.5
[M]+ 248.15193 150.5
[M]- 248.15303 150.5
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