CID 9896267

Tofimilast

Structural Information

Molecular Formula
C18H21N5S
SMILES
CCC1=NN(C2=C1CCN3C2=NN=C3C4=CC=CS4)C5CCCC5
InChI
InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChIKey
DHCOPPHTVOXDKU-UHFFFAOYSA-N
Compound name
12-cyclopentyl-10-ethyl-5-thiophen-2-yl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

3046
Patents

339.15176 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15904 175.9
[M+Na]+ 362.14098 188.3
[M+NH4]+ 357.18558 184.6
[M+K]+ 378.11492 186.5
[M-H]- 338.14448 179.8
[M+Na-2H]- 360.12643 180.9
[M]+ 339.15121 179.2
[M]- 339.15231 179.2
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