CID 3078541

121635-53-8

Structural Information

Molecular Formula
C15H19ClN2O3
SMILES
CCOC(=O)C1CC(N(C2=CC=CC=C2N1)C(=O)CCl)C
InChI
InChI=1S/C15H19ClN2O3/c1-3-21-15(20)12-8-10(2)18(14(19)9-16)13-7-5-4-6-11(13)17-12/h4-7,10,12,17H,3,8-9H2,1-2H3
InChIKey
UJOFAATXQZDFFZ-UHFFFAOYSA-N
Compound name
ethyl 5-(2-chloroacetyl)-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10843 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.11571 164.6
[M+Na]+ 333.09765 171.4
[M-H]- 309.10115 166.0
[M+NH4]+ 328.14225 177.6
[M+K]+ 349.07159 171.6
[M+H-H2O]+ 293.10569 157.3
[M+HCOO]- 355.10663 174.9
[M+CH3COO]- 369.12228 203.0
[M+Na-2H]- 331.08310 166.1
[M]+ 310.10788 163.5
[M]- 310.10898 163.5
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

No patent data available for this compound.