CID 44205240

Baricitinib

Structural Information

Molecular Formula
C16H17N7O2S
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI
InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKey
XUZMWHLSFXCVMG-UHFFFAOYSA-N
Compound name
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

918
References

13685
Patents

371.11646 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12374 182.0
[M+Na]+ 394.10568 191.5
[M-H]- 370.10918 182.2
[M+NH4]+ 389.15028 184.9
[M+K]+ 410.07962 189.4
[M+H-H2O]+ 354.11372 161.1
[M+HCOO]- 416.11466 188.2
[M+CH3COO]- 430.13031 188.4
[M+Na-2H]- 392.09113 182.0
[M]+ 371.11591 187.5
[M]- 371.11701 187.5
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