CID 512459

1-[(4-chlorophenyl)methyl]-10-methoxy-3,4,6,7-tetrahydro-2h-benzo[i][1,4]benzodiazepin-5-one

Structural Information

Molecular Formula
C21H21ClN2O2
SMILES
COC1=CC2=C(CCC3=C2N(CCNC3=O)CC4=CC=C(C=C4)Cl)C=C1
InChI
InChI=1S/C21H21ClN2O2/c1-26-17-8-4-15-5-9-18-20(19(15)12-17)24(11-10-23-21(18)25)13-14-2-6-16(22)7-3-14/h2-4,6-8,12H,5,9-11,13H2,1H3,(H,23,25)
InChIKey
MLIZXEOJUVVEME-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-10-methoxy-3,4,6,7-tetrahydro-2H-benzo[i][1,4]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12915 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13643 187.2
[M+Na]+ 391.11837 195.4
[M-H]- 367.12187 192.0
[M+NH4]+ 386.16297 198.7
[M+K]+ 407.09231 192.0
[M+H-H2O]+ 351.12641 178.1
[M+HCOO]- 413.12735 196.3
[M+CH3COO]- 427.14300 195.7
[M+Na-2H]- 389.10382 189.8
[M]+ 368.12860 184.4
[M]- 368.12970 184.4
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.