CID 54592163

Refchem:919135

Structural Information

Molecular Formula
C17H21N5O
SMILES
C[C@@H]1CCC(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChI
InChI=1S/C17H21N5O/c1-11-3-4-12(15(23)5-7-18)9-14(11)22(2)17-13-6-8-19-16(13)20-10-21-17/h6,8,10-12,14H,3-5,9H2,1-2H3,(H,19,20,21)/t11-,12?,14?/m1/s1
InChIKey
DPFSOTYRUFYURL-LKSINWNRSA-N
Compound name
3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1994
References

0
Patents

311.17462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.181896 173.7
[M+Na]+ 334.163838 181.3
[M-H]- 310.167344 174.7
[M+NH4]+ 329.208443 184.5
[M+K]+ 350.137778 174.9
[M+H-H2O]+ 294.171880 156.8
[M+HCOO]- 356.172821 186.4
[M+CH3COO]- 370.188471 181.2
[M+Na-2H]- 332.149286 174.1
[M]+ 311.17407142 166.4
[M]- 311.17516858 166.4
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

No patent data available for this compound.