CID 78323835

Abrocitinib

Structural Information

Molecular Formula
C14H21N5O2S
SMILES
CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3
InChI
InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)
InChIKey
IUEWXNHSKRWHDY-UHFFFAOYSA-N
Compound name
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

145
References

954
Patents

323.1416 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14888 173.5
[M+Na]+ 346.13082 178.5
[M-H]- 322.13432 176.8
[M+NH4]+ 341.17542 179.7
[M+K]+ 362.10476 178.0
[M+H-H2O]+ 306.13886 158.6
[M+HCOO]- 368.13980 187.3
[M+CH3COO]- 382.15545 212.0
[M+Na-2H]- 344.11627 176.3
[M]+ 323.14105 184.7
[M]- 323.14215 184.7
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