CID 3070989

Brn 4592105

Structural Information

Molecular Formula
C19H13Cl2N3O3
SMILES
C1C2=C(NC(=O)CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl)C(=O)O
InChI
InChI=1S/C19H13Cl2N3O3/c20-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)21)22-8-15-18(19(26)27)23-16(25)9-24(14)15/h1-7H,8-9H2,(H,23,25)(H,26,27)
InChIKey
OZGZFENRQGQMNY-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-chlorophenyl)-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.0334 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.04068 186.6
[M+Na]+ 424.02262 198.0
[M-H]- 400.02612 189.4
[M+NH4]+ 419.06722 195.8
[M+K]+ 439.99656 194.8
[M+H-H2O]+ 384.03066 177.1
[M+HCOO]- 446.03160 190.1
[M+CH3COO]- 460.04725 194.9
[M+Na-2H]- 422.00807 189.2
[M]+ 401.03285 185.4
[M]- 401.03395 185.4
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.