CID 9953485

172407-17-9

Structural Information

Molecular Formula
C21H25FN6O2
SMILES
CCCN(CCC)CC1=NC(=NO1)C2=C3CN(C(=O)C4=C(N3C=N2)C=CC(=C4)F)C
InChI
InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
InChIKey
NOQIYRGMEFBZTI-UHFFFAOYSA-N
Compound name
3-[5-[(dipropylamino)methyl]-1,2,4-oxadiazol-3-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

9
References

9
Patents

412.2023 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20958 199.5
[M+Na]+ 435.19152 209.8
[M-H]- 411.19502 205.3
[M+NH4]+ 430.23612 208.2
[M+K]+ 451.16546 208.3
[M+H-H2O]+ 395.19956 186.6
[M+HCOO]- 457.20050 215.6
[M+CH3COO]- 471.21615 208.5
[M+Na-2H]- 433.17697 198.5
[M]+ 412.20175 203.9
[M]- 412.20285 203.9
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

patents stripe