CID 3042445

2-morpholino-4-n-butylpiperazino-5-methylthio-6-chloropyrimidine

Structural Information

Molecular Formula
C17H28ClN5OS
SMILES
CCCCN1CCN(CC1)C2=C(C(=NC(=N2)N3CCOCC3)Cl)SC
InChI
InChI=1S/C17H28ClN5OS/c1-3-4-5-21-6-8-22(9-7-21)16-14(25-2)15(18)19-17(20-16)23-10-12-24-13-11-23/h3-13H2,1-2H3
InChIKey
DAWYSZZHGHNNDU-UHFFFAOYSA-N
Compound name
4-[4-(4-butylpiperazin-1-yl)-6-chloro-5-methylsulfanylpyrimidin-2-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.17032 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17760 192.7
[M+Na]+ 408.15954 197.9
[M-H]- 384.16304 194.4
[M+NH4]+ 403.20414 197.4
[M+K]+ 424.13348 192.2
[M+H-H2O]+ 368.16758 180.8
[M+HCOO]- 430.16852 191.9
[M+CH3COO]- 444.18417 198.6
[M+Na-2H]- 406.14499 189.4
[M]+ 385.16977 191.4
[M]- 385.17087 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe