CID 3040903

53072-49-4

Structural Information

Molecular Formula
C20H18ClN4O
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)N3C=C[N+](=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C20H18ClN4O/c1-23-10-11-25(13-23)19-20(26)24(2)17-9-8-15(21)12-16(17)18(22-19)14-6-4-3-5-7-14/h3-13,19H,1-2H3/q+1
InChIKey
LXLDXUBNQAEFEG-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-3-(3-methylimidazol-3-ium-1-yl)-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1169 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12418 191.9
[M+Na]+ 388.10612 203.1
[M-H]- 364.10962 199.1
[M+NH4]+ 383.15072 202.0
[M+K]+ 404.08006 194.1
[M+H-H2O]+ 348.11416 182.0
[M+HCOO]- 410.11510 204.2
[M+CH3COO]- 424.13075 201.3
[M+Na-2H]- 386.09157 194.7
[M]+ 365.11635 191.1
[M]- 365.11745 191.1
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.