CID 135138184

Atinvicitinib

Structural Information

Molecular Formula
C16H17FN6O3
SMILES
COC1=NC(=CC(=C1)NC2=NN(C=C2C(=O)N)[C@H]3COCC[C@@H]3C#N)F
InChI
InChI=1S/C16H17FN6O3/c1-25-14-5-10(4-13(17)21-14)20-16-11(15(19)24)7-23(22-16)12-8-26-3-2-9(12)6-18/h4-5,7,9,12H,2-3,8H2,1H3,(H2,19,24)(H,20,21,22)/t9-,12+/m1/s1
InChIKey
PRQMBGDYXWVEHE-SKDRFNHKSA-N
Compound name
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(2-fluoro-6-methoxy-4-pyridinyl)amino]pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

360.1346 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14188 178.5
[M+Na]+ 383.12382 186.0
[M-H]- 359.12732 180.6
[M+NH4]+ 378.16842 184.6
[M+K]+ 399.09776 182.0
[M+H-H2O]+ 343.13186 159.9
[M+HCOO]- 405.13280 191.3
[M+CH3COO]- 419.14845 227.4
[M+Na-2H]- 381.10927 177.5
[M]+ 360.13405 170.2
[M]- 360.13515 170.2
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