CID 3070990

87216-23-7

Structural Information

Molecular Formula
C19H14Cl2N4O2
SMILES
C1C2=C(NC(=O)CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)C(=O)N
InChI
InChI=1S/C19H14Cl2N4O2/c20-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)21)23-8-15-18(19(22)27)24-16(26)9-25(14)15/h1-7H,8-9H2,(H2,22,27)(H,24,26)
InChIKey
UMHPMUNZEUABBC-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-chlorophenyl)-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.04938 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.05666 189.7
[M+Na]+ 423.03860 200.9
[M-H]- 399.04210 193.2
[M+NH4]+ 418.08320 199.1
[M+K]+ 439.01254 197.6
[M+H-H2O]+ 383.04664 179.7
[M+HCOO]- 445.04758 194.8
[M+CH3COO]- 459.06323 198.0
[M+Na-2H]- 421.02405 192.1
[M]+ 400.04883 187.5
[M]- 400.04993 187.5
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.