CID 9866317

Ro48-8684

Structural Information

Molecular Formula
C22H26FN5O2
SMILES
CCCN(CCC)CC1=CN=C(O1)C2=C3CN(C(=O)C4=C(N3C=N2)C=CC(=C4)F)C
InChI
InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
InChIKey
YKKLHEHNUYCLQQ-UHFFFAOYSA-N
Compound name
3-[5-[(dipropylamino)methyl]-1,3-oxazol-2-yl]-8-fluoro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

411.20706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21434 199.9
[M+Na]+ 434.19628 209.7
[M-H]- 410.19978 206.7
[M+NH4]+ 429.24088 210.0
[M+K]+ 450.17022 208.3
[M+H-H2O]+ 394.20432 188.2
[M+HCOO]- 456.20526 216.9
[M+CH3COO]- 470.22091 209.3
[M+Na-2H]- 432.18173 198.6
[M]+ 411.20651 204.2
[M]- 411.20761 204.2
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

patents stripe