CID 89361

20622-25-7

Structural Information

Molecular Formula
C23H25ClN2O3
SMILES
CCCC(CCC)C(=O)OC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C23H25ClN2O3/c1-3-8-16(9-4-2)23(28)29-22-21(27)25-19-13-12-17(24)14-18(19)20(26-22)15-10-6-5-7-11-15/h5-7,10-14,16,22H,3-4,8-9H2,1-2H3,(H,25,27)
InChIKey
NLFJAJPHXUYMGS-UHFFFAOYSA-N
Compound name
(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl) 2-propylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.15536 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16264 195.8
[M+Na]+ 435.14458 202.3
[M-H]- 411.14808 199.9
[M+NH4]+ 430.18918 204.5
[M+K]+ 451.11852 200.6
[M+H-H2O]+ 395.15262 186.6
[M+HCOO]- 457.15356 205.9
[M+CH3COO]- 471.16921 222.8
[M+Na-2H]- 433.13003 195.6
[M]+ 412.15481 196.7
[M]- 412.15591 196.7
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

No patent data available for this compound.