CID 25105

Brn 0714039

Structural Information

Molecular Formula
C22H26ClN3O
SMILES
CN(C)CCCN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Cl
InChI
InChI=1S/C22H26ClN3O/c1-24(2)11-5-12-26-20-9-8-17(23)14-19(20)22-18-7-4-3-6-16(18)10-13-25(22)15-21(26)27/h3-4,6-9,14,22H,5,10-13,15H2,1-2H3
InChIKey
WRLKSRFIDCHIRT-UHFFFAOYSA-N
Compound name
2-chloro-5-[3-(dimethylamino)propyl]-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.17645 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18373 191.4
[M+Na]+ 406.16567 199.2
[M-H]- 382.16917 196.3
[M+NH4]+ 401.21027 204.6
[M+K]+ 422.13961 196.4
[M+H-H2O]+ 366.17371 182.2
[M+HCOO]- 428.17465 201.4
[M+CH3COO]- 442.19030 200.0
[M+Na-2H]- 404.15112 194.4
[M]+ 383.17590 191.0
[M]- 383.17700 191.0
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.