CID 2155389

Iwp-3

Structural Information

Molecular Formula
C22H17FN4O2S3
SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=C(C=C5)F)SCC4
InChI
InChI=1S/C22H17FN4O2S3/c1-12-2-7-15-17(10-12)32-21(24-15)26-18(28)11-31-22-25-16-8-9-30-19(16)20(29)27(22)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,26,28)
InChIKey
XVMHQSDMKWQNBK-UHFFFAOYSA-N
Compound name
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

196
Patents

484.04977 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.05705 200.8
[M+Na]+ 507.03899 213.7
[M+NH4]+ 502.08359 208.1
[M+K]+ 523.01293 204.1
[M-H]- 483.04249 205.2
[M+Na-2H]- 505.02444 206.7
[M]+ 484.04922 205.2
[M]- 484.05032 205.2
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