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]+ 371.115706 182.9
[M+Na]+ 393.097648 191.9
[M-H]- 369.101154 187.2
[M+NH4]+ 388.142253 196.2
[M+K]+ 409.071588 189.8
[M+H-H2O]+ 353.105690 174.8
[M+HCOO]- 415.106631 191.8
[M+CH3COO]- 429.122281 192.2
[M+Na-2H]- 391.083096 186.4
[M]+ 370.10788142 182.8
[M]- 370.10897858 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.