CID 475628

258850-03-2

Structural Information

Molecular Formula
C18H25ClN2O3
SMILES
CC(C)C1C(=O)N(C2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)Cl)C
InChI
InChI=1S/C18H25ClN2O3/c1-11(2)15-16(22)20(6)14-8-7-13(19)9-12(14)10-21(15)17(23)24-18(3,4)5/h7-9,11,15H,10H2,1-6H3
InChIKey
MJAWXHVMZGHCBV-UHFFFAOYSA-N
Compound name
tert-butyl 7-chloro-1-methyl-2-oxo-3-propan-2-yl-3,5-dihydro-1,4-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.15536 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16264 175.8
[M+Na]+ 375.14458 184.0
[M-H]- 351.14808 179.1
[M+NH4]+ 370.18918 188.7
[M+K]+ 391.11852 185.1
[M+H-H2O]+ 335.15262 169.1
[M+HCOO]- 397.15356 185.0
[M+CH3COO]- 411.16921 215.8
[M+Na-2H]- 373.13003 176.1
[M]+ 352.15481 177.7
[M]- 352.15591 177.7
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