CID 3078544

121635-56-1

Structural Information

Molecular Formula
C20H21ClN2O3
SMILES
CCOC(=O)C1CC(N(C2=CC=CC=C2N1)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C20H21ClN2O3/c1-3-26-20(25)17-12-13(2)23(18-7-5-4-6-16(18)22-17)19(24)14-8-10-15(21)11-9-14/h4-11,13,17,22H,3,12H2,1-2H3
InChIKey
IAXIOVHILHQPOZ-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorobenzoyl)-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

372.12408 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.13136 183.8
[M+Na]+ 395.11330 190.7
[M-H]- 371.11680 188.1
[M+NH4]+ 390.15790 194.2
[M+K]+ 411.08724 189.6
[M+H-H2O]+ 355.12134 175.2
[M+HCOO]- 417.12228 193.6
[M+CH3COO]- 431.13793 214.3
[M+Na-2H]- 393.09875 184.2
[M]+ 372.12353 182.4
[M]- 372.12463 182.4
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.