CID 2771826

1,2,3,5-tetrahydro-benzo[e][1,4]diazepine-4-carboxylic acid tert-butyl ester

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC(C)(C)OC(=O)N1CCNC2=CC=CC=C2C1
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h4-7,15H,8-10H2,1-3H3
InChIKey
BVENZEAGNIYZSY-UHFFFAOYSA-N
Compound name
tert-butyl 1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

71
Patents

248.15248 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.159756 155.3
[M+Na]+ 271.141698 159.9
[M-H]- 247.145204 156.6
[M+NH4]+ 266.186303 169.5
[M+K]+ 287.115638 161.3
[M+H-H2O]+ 231.149740 148.4
[M+HCOO]- 293.150681 169.0
[M+CH3COO]- 307.166331 192.0
[M+Na-2H]- 269.127146 160.5
[M]+ 248.15193142 150.5
[M]- 248.15302858 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

literature stripe

Patent stripe

patents stripe