CID 136209703

Afizagabar

Structural Information

Molecular Formula
C19H12FN3O2S
SMILES
CC1=NN=C(C2=CC3=C(C=C2C1)NC(=O)O3)C4=CC5=C(C=CC=C5S4)F
InChI
InChI=1S/C19H12FN3O2S/c1-9-5-10-6-14-15(25-19(24)21-14)7-11(10)18(23-22-9)17-8-12-13(20)3-2-4-16(12)26-17/h2-4,6-8H,5H2,1H3,(H,21,24)
InChIKey
WNUWGRVHGICCLS-UHFFFAOYSA-N
Compound name
5-(4-fluoro-1-benzothiophen-2-yl)-8-methyl-1,9-dihydro-[1,3]oxazolo[4,5-h][2,3]benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

11
Patents

365.06342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.07070 184.0
[M+Na]+ 388.05264 198.7
[M+NH4]+ 383.09724 191.1
[M+K]+ 404.02658 193.6
[M-H]- 364.05614 187.5
[M+Na-2H]- 386.03809 189.0
[M]+ 365.06287 187.7
[M]- 365.06397 187.7
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