CID 165993804

En300-39918422

Structural Information

Molecular Formula
C23H20BrN3O4
SMILES
C1CN(CCN2C1=C(N=C2Br)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C23H20BrN3O4/c24-22-25-20(21(28)29)19-9-10-26(11-12-27(19)22)23(30)31-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,28,29)
InChIKey
QWMOBMOWHFDREZ-UHFFFAOYSA-N
Compound name
3-bromo-7-(9H-fluoren-9-ylmethoxycarbonyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.06372 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.07100 207.7
[M+Na]+ 504.05294 216.9
[M-H]- 480.05644 216.4
[M+NH4]+ 499.09754 220.4
[M+K]+ 520.02688 208.9
[M+H-H2O]+ 464.06098 206.2
[M+HCOO]- 526.06192 218.7
[M+CH3COO]- 540.07757 216.9
[M+Na-2H]- 502.03839 206.5
[M]+ 481.06317 223.8
[M]- 481.06427 223.8
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.