CID 313158

Nsc226520

Structural Information

Molecular Formula
C21H20Cl2N2O2
SMILES
CC1C=C(N(CCN1C(=O)C2=CC=C(C=C2)Cl)C(=O)C3=CC=C(C=C3)Cl)C
InChI
InChI=1S/C21H20Cl2N2O2/c1-14-13-15(2)25(21(27)17-5-9-19(23)10-6-17)12-11-24(14)20(26)16-3-7-18(22)8-4-16/h3-10,13-14H,11-12H2,1-2H3
InChIKey
CPZSNISBVXVWJN-UHFFFAOYSA-N
Compound name
[1-(4-chlorobenzoyl)-5,7-dimethyl-3,5-dihydro-2H-1,4-diazepin-4-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.09018 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.09746 188.4
[M+Na]+ 425.07940 197.2
[M-H]- 401.08290 195.4
[M+NH4]+ 420.12400 197.9
[M+K]+ 441.05334 195.4
[M+H-H2O]+ 385.08744 178.5
[M+HCOO]- 447.08838 195.9
[M+CH3COO]- 461.10403 197.4
[M+Na-2H]- 423.06485 186.7
[M]+ 402.08963 188.1
[M]- 402.09073 188.1
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.