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

37
Patents

411.20706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.214336 199.9
[M+Na]+ 434.196278 209.7
[M-H]- 410.199784 206.7
[M+NH4]+ 429.240883 210.0
[M+K]+ 450.170218 208.3
[M+H-H2O]+ 394.204320 188.2
[M+HCOO]- 456.205261 216.9
[M+CH3COO]- 470.220911 209.3
[M+Na-2H]- 432.181726 198.6
[M]+ 411.20651142 204.2
[M]- 411.20760858 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