CID 454209

Chembl46860

Structural Information

Molecular Formula
C19H16N2O2
SMILES
C1=CC=C2C(=C1)C3=CC=CN3[C@H](C(=O)N2)CC4=CC=C(C=C4)O
InChI
InChI=1S/C19H16N2O2/c22-14-9-7-13(8-10-14)12-18-19(23)20-16-5-2-1-4-15(16)17-6-3-11-21(17)18/h1-11,18,22H,12H2,(H,20,23)/t18-/m0/s1
InChIKey
RSBKGQORZXADPU-SFHVURJKSA-N
Compound name
(5S)-5-[(4-hydroxyphenyl)methyl]-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1212 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.12848 172.5
[M+Na]+ 327.11042 180.7
[M-H]- 303.11392 177.8
[M+NH4]+ 322.15502 186.6
[M+K]+ 343.08436 177.4
[M+H-H2O]+ 287.11846 165.1
[M+HCOO]- 349.11940 188.7
[M+CH3COO]- 363.13505 182.6
[M+Na-2H]- 325.09587 175.8
[M]+ 304.12065 168.5
[M]- 304.12175 168.5
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.