CID 103714

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

Structural Information

Molecular Formula
C21H22Cl2N3O3
SMILES
C1COCC[N+]1(CCO)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4Cl
InChI
InChI=1S/C21H21Cl2N3O3/c22-14-5-6-18-16(13-14)19(15-3-1-2-4-17(15)23)25-20(21(28)24-18)26(7-10-27)8-11-29-12-9-26/h1-6,13,20,27H,7-12H2/p+1
InChIKey
YBQRMYZVKZONHM-UHFFFAOYSA-O
Compound name
7-chloro-5-(2-chlorophenyl)-3-[4-(2-hydroxyethyl)morpholin-4-ium-4-yl]-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.10382 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.11110 200.5
[M+Na]+ 457.09304 208.1
[M-H]- 433.09654 204.3
[M+NH4]+ 452.13764 207.0
[M+K]+ 473.06698 200.1
[M+H-H2O]+ 417.10108 190.7
[M+HCOO]- 479.10202 201.0
[M+CH3COO]- 493.11767 206.5
[M+Na-2H]- 455.07849 203.9
[M]+ 434.10327 195.5
[M]- 434.10437 195.5
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.