CID 512466

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

Structural Information

Molecular Formula
C21H21N3O4
SMILES
COC1=CC2=C(CCC3=C2N(CCNC3=O)CC4=CC=C(C=C4)[N+](=O)[O-])C=C1
InChI
InChI=1S/C21H21N3O4/c1-28-17-8-4-15-5-9-18-20(19(15)12-17)23(11-10-22-21(18)25)13-14-2-6-16(7-3-14)24(26)27/h2-4,6-8,12H,5,9-11,13H2,1H3,(H,22,25)
InChIKey
FJKWBRSHRDEYMO-UHFFFAOYSA-N
Compound name
10-methoxy-1-[(4-nitrophenyl)methyl]-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

379.1532 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 191.8
[M+Na]+ 402.14242 196.0
[M-H]- 378.14592 197.0
[M+NH4]+ 397.18702 200.5
[M+K]+ 418.11636 191.2
[M+H-H2O]+ 362.15046 186.4
[M+HCOO]- 424.15140 205.7
[M+CH3COO]- 438.16705 213.1
[M+Na-2H]- 400.12787 196.6
[M]+ 379.15265 185.5
[M]- 379.15375 185.5
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.