CID 103718

52995-75-2

Structural Information

Molecular Formula
C25H23Cl2N4O2
SMILES
CCN(CC)C(=O)C1=C[N+](=CC=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C25H22Cl2N4O2/c1-3-30(4-2)25(33)16-8-7-13-31(15-16)23-24(32)28-21-12-11-17(26)14-19(21)22(29-23)18-9-5-6-10-20(18)27/h5-15,23H,3-4H2,1-2H3/p+1
InChIKey
OEVRHVRZOJVMOM-UHFFFAOYSA-O
Compound name
1-[7-chloro-5-(2-chlorophenyl)-2-oxo-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

481.1198 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12708 213.6
[M+Na]+ 504.10902 230.1
[M+NH4]+ 499.15362 220.2
[M+K]+ 520.08296 222.4
[M-H]- 480.11252 219.9
[M+Na-2H]- 502.09447 221.6
[M]+ 481.11925 218.7
[M]- 481.12035 218.7
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.