CID 117857370

Glpg1837

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CC1(CC2=C(C(O1)(C)C)SC(=C2C(=O)N)NC(=O)C3=CC=NN3)C
InChI
InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
InChIKey
GHTGYZMBQPXTCQ-UHFFFAOYSA-N
Compound name
N-(3-carbamoyl-5,5,7,7-tetramethyl-4H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

597
Patents

348.1256 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13288 176.6
[M+Na]+ 371.11482 185.9
[M-H]- 347.11832 181.8
[M+NH4]+ 366.15942 193.9
[M+K]+ 387.08876 182.9
[M+H-H2O]+ 331.12286 171.8
[M+HCOO]- 393.12380 190.8
[M+CH3COO]- 407.13945 212.1
[M+Na-2H]- 369.10027 177.5
[M]+ 348.12505 179.8
[M]- 348.12615 179.8
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