CID 54576693

Jnj-42165279

Structural Information

Molecular Formula
C18H17ClF2N4O3
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
InChI
InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKey
YWGYNGCRVZLMCS-UHFFFAOYSA-N
Compound name
N-(4-chloropyridin-3-yl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

43
Patents

410.09573 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10301 193.1
[M+Na]+ 433.08495 201.2
[M-H]- 409.08845 198.0
[M+NH4]+ 428.12955 201.7
[M+K]+ 449.05889 197.0
[M+H-H2O]+ 393.09299 180.8
[M+HCOO]- 455.09393 200.2
[M+CH3COO]- 469.10958 201.1
[M+Na-2H]- 431.07040 194.1
[M]+ 410.09518 191.9
[M]- 410.09628 191.9
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