CID 475624

258849-99-9

Structural Information

Molecular Formula
C17H23ClN2O3
SMILES
CC(C)C1C(=O)NC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)Cl
InChI
InChI=1S/C17H23ClN2O3/c1-10(2)14-15(21)19-13-7-6-12(18)8-11(13)9-20(14)16(22)23-17(3,4)5/h6-8,10,14H,9H2,1-5H3,(H,19,21)
InChIKey
HEECRYHEYZRIPN-UHFFFAOYSA-N
Compound name
tert-butyl 7-chloro-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.14698 173.0
[M+Na]+ 361.12892 180.2
[M-H]- 337.13242 174.8
[M+NH4]+ 356.17352 185.4
[M+K]+ 377.10286 180.8
[M+H-H2O]+ 321.13696 166.3
[M+HCOO]- 383.13790 181.1
[M+CH3COO]- 397.15355 209.5
[M+Na-2H]- 359.11437 173.8
[M]+ 338.13915 172.4
[M]- 338.14025 172.4
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

No patent data available for this compound.