CID 103716

52995-74-1

Structural Information

Molecular Formula
C25H24ClN4O2
SMILES
CCN(CC)C(=O)C1=C[N+](=CC=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C25H23ClN4O2/c1-3-29(4-2)25(32)18-11-8-14-30(16-18)23-24(31)27-21-13-12-19(26)15-20(21)22(28-23)17-9-6-5-7-10-17/h5-16,23H,3-4H2,1-2H3/p+1
InChIKey
ORNBRTARQDLHRW-UHFFFAOYSA-O
Compound name
1-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-N,N-diethylpyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.15878 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16606 209.3
[M+Na]+ 470.14800 225.1
[M+NH4]+ 465.19260 215.9
[M+K]+ 486.12194 218.0
[M-H]- 446.15150 215.9
[M+Na-2H]- 468.13345 217.8
[M]+ 447.15823 214.1
[M]- 447.15933 214.1
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.