CID 49715

67239-20-7

Structural Information

Molecular Formula
C20H19ClN2O3
SMILES
CC(=O)OCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl
InChI
InChI=1S/C20H19ClN2O3/c1-13(24)26-12-23-18-7-6-15(21)10-17(18)20-16-5-3-2-4-14(16)8-9-22(20)11-19(23)25/h2-7,10,20H,8-9,11-12H2,1H3
InChIKey
APVGECULNCDJCE-UHFFFAOYSA-N
Compound name
(2-chloro-6-oxo-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-5-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10843 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11571 182.9
[M+Na]+ 393.09765 191.9
[M-H]- 369.10115 187.2
[M+NH4]+ 388.14225 196.2
[M+K]+ 409.07159 189.8
[M+H-H2O]+ 353.10569 174.8
[M+HCOO]- 415.10663 191.8
[M+CH3COO]- 429.12228 192.2
[M+Na-2H]- 391.08310 186.4
[M]+ 370.10788 182.8
[M]- 370.10898 182.8
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.