CID 469968

1-butanol, 2,2'-[1,2-ethanediylbis[(5-chloro-2-pyrimidinyl)imino]]bis-

Structural Information

Molecular Formula
C18H26Cl2N6O2
SMILES
CCC(CO)N(CCN(C1=NC=C(C=N1)Cl)C(CC)CO)C2=NC=C(C=N2)Cl
InChI
InChI=1S/C18H26Cl2N6O2/c1-3-15(11-27)25(17-21-7-13(19)8-22-17)5-6-26(16(4-2)12-28)18-23-9-14(20)10-24-18/h7-10,15-16,27-28H,3-6,11-12H2,1-2H3
InChIKey
VFNFJCZTEYWPSA-UHFFFAOYSA-N
Compound name
2-[(5-chloropyrimidin-2-yl)-[2-[(5-chloropyrimidin-2-yl)-(1-hydroxybutan-2-yl)amino]ethyl]amino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.14944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15672 194.0
[M+Na]+ 451.13866 198.4
[M-H]- 427.14216 194.2
[M+NH4]+ 446.18326 198.9
[M+K]+ 467.11260 193.6
[M+H-H2O]+ 411.14670 183.2
[M+HCOO]- 473.14764 200.7
[M+CH3COO]- 487.16329 231.7
[M+Na-2H]- 449.12411 195.1
[M]+ 428.14889 199.6
[M]- 428.14999 199.6
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

No patent data available for this compound.