CID 2848163

137987-37-2

Structural Information

Molecular Formula
C18H17N3O2
SMILES
COC1=CC=C(C=C1)C2C3=C(CNC3=O)NC4=CC=CC=C4N2
InChI
InChI=1S/C18H17N3O2/c1-23-12-8-6-11(7-9-12)17-16-15(10-19-18(16)22)20-13-4-2-3-5-14(13)21-17/h2-9,17,20-21H,10H2,1H3,(H,19,22)
InChIKey
DHTAOKLCLVWLJI-UHFFFAOYSA-N
Compound name
4-(4-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

3
References

0
Patents

307.13208 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13936 173.9
[M+Na]+ 330.12130 181.3
[M-H]- 306.12480 176.4
[M+NH4]+ 325.16590 185.9
[M+K]+ 346.09524 177.4
[M+H-H2O]+ 290.12934 165.3
[M+HCOO]- 352.13028 186.4
[M+CH3COO]- 366.14593 182.5
[M+Na-2H]- 328.10675 176.4
[M]+ 307.13153 167.2
[M]- 307.13263 167.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.