CID 206679

Preparation 142

Structural Information

Molecular Formula
C21H30N5O2P
SMILES
CCCCOC1=CC=C(C=C1)CC2=C(N=C(N=C2NP(=O)(N3CC3)N4CC4)C)C
InChI
InChI=1S/C21H30N5O2P/c1-4-5-14-28-19-8-6-18(7-9-19)15-20-16(2)22-17(3)23-21(20)24-29(27,25-10-11-25)26-12-13-26/h6-9H,4-5,10-15H2,1-3H3,(H,22,23,24,27)
InChIKey
XHXVAJHZTIXQQD-UHFFFAOYSA-N
Compound name
N-[bis(aziridin-1-yl)phosphoryl]-5-[(4-butoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

968
Patents

415.2137 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.22098 222.6
[M+Na]+ 438.20292 228.4
[M-H]- 414.20642 227.6
[M+NH4]+ 433.24752 218.5
[M+K]+ 454.17686 221.8
[M+H-H2O]+ 398.21096 210.6
[M+HCOO]- 460.21190 241.7
[M+CH3COO]- 474.22755 235.1
[M+Na-2H]- 436.18837 218.5
[M]+ 415.21315 228.2
[M]- 415.21425 228.2
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