CID 78552

4836-20-8

Structural Information

Molecular Formula
C21H28N3O
SMILES
CC[N+](C)(CC)CCN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)C
InChI
InChI=1S/C21H28N3O/c1-5-24(4,6-2)16-15-23-18-12-8-7-11-17(18)21(25)22(3)19-13-9-10-14-20(19)23/h7-14H,5-6,15-16H2,1-4H3/q+1
InChIKey
ROLJXECFBKDQTO-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.22324 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.23052 183.9
[M+Na]+ 361.21246 190.6
[M-H]- 337.21596 189.2
[M+NH4]+ 356.25706 197.2
[M+K]+ 377.18640 184.6
[M+H-H2O]+ 321.22050 178.1
[M+HCOO]- 383.22144 200.4
[M+CH3COO]- 397.23709 214.6
[M+Na-2H]- 359.19791 191.8
[M]+ 338.22269 183.2
[M]- 338.22379 183.2
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.