CID 3071622

Brn 5450921

Structural Information

Molecular Formula
C18H17N3O3
SMILES
COC1=C(C=CC(=C1)C2C3=C(CNC3=O)NC4=CC=CC=C4N2)O
InChI
InChI=1S/C18H17N3O3/c1-24-15-8-10(6-7-14(15)22)17-16-13(9-19-18(16)23)20-11-4-2-3-5-12(11)21-17/h2-8,17,20-22H,9H2,1H3,(H,19,23)
InChIKey
ZSQUQKIAICXSRA-UHFFFAOYSA-N
Compound name
4-(4-hydroxy-3-methoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12698 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 177.9
[M+Na]+ 346.11620 185.4
[M-H]- 322.11970 179.6
[M+NH4]+ 341.16080 188.8
[M+K]+ 362.09014 181.9
[M+H-H2O]+ 306.12424 169.6
[M+HCOO]- 368.12518 189.1
[M+CH3COO]- 382.14083 186.0
[M+Na-2H]- 344.10165 179.4
[M]+ 323.12643 171.3
[M]- 323.12753 171.3
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.