CID 9929425

Bctc

Structural Information

Molecular Formula
C20H25ClN4O
SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl
InChI
InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
InChIKey
ROGUAPYLUCHQGK-UHFFFAOYSA-N
Compound name
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

100
References

589
Patents

372.1717 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17898 192.2
[M+Na]+ 395.16092 197.5
[M-H]- 371.16442 196.8
[M+NH4]+ 390.20552 200.4
[M+K]+ 411.13486 190.9
[M+H-H2O]+ 355.16896 181.0
[M+HCOO]- 417.16990 201.5
[M+CH3COO]- 431.18555 217.5
[M+Na-2H]- 393.14637 194.1
[M]+ 372.17115 189.9
[M]- 372.17225 189.9
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