CID 9909211

Sl-89.0591

Structural Information

Molecular Formula
C19H25ClN6O2
SMILES
COC1=C(C=C(C=C1)Cl)N2CCN(CC2)CCCNC3=NC=CC(=N3)C(=O)N
InChI
InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
InChIKey
NNPHPGSVPQWUHP-UHFFFAOYSA-N
Compound name
2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

404.17276 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.180036 196.6
[M+Na]+ 427.161978 201.4
[M-H]- 403.165484 199.4
[M+NH4]+ 422.206583 201.3
[M+K]+ 443.135918 194.7
[M+H-H2O]+ 387.170020 184.0
[M+HCOO]- 449.170961 207.1
[M+CH3COO]- 463.186611 226.8
[M+Na-2H]- 425.147426 197.6
[M]+ 404.17221142 195.3
[M]- 404.17330858 195.3
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