CID 3040829

1h-imidazolium, 3-(7-chloro-5-(2-chlorophenyl)-2,3-dihydro-2-oxo-1h-1,4-benzodiazepin-3-yl)-1-ethyl-, chloride

Structural Information

Molecular Formula
C20H17Cl2N4O
SMILES
CC[N+]1=CN(C=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H16Cl2N4O/c1-2-25-9-10-26(12-25)19-20(27)23-17-8-7-13(21)11-15(17)18(24-19)14-5-3-4-6-16(14)22/h3-12,19H,2H2,1H3/p+1
InChIKey
SLDAOVOSTQHHSQ-UHFFFAOYSA-O
Compound name
7-chloro-5-(2-chlorophenyl)-3-(3-ethylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07794 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08522 196.2
[M+Na]+ 422.06716 207.6
[M-H]- 398.07066 201.0
[M+NH4]+ 417.11176 204.9
[M+K]+ 438.04110 197.7
[M+H-H2O]+ 382.07520 185.8
[M+HCOO]- 444.07614 202.3
[M+CH3COO]- 458.09179 204.2
[M+Na-2H]- 420.05261 198.0
[M]+ 399.07739 194.8
[M]- 399.07849 194.8
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.