CID 206721

Preparation 141

Structural Information

Molecular Formula
C20H28N5O2P
SMILES
CC1=C(C(=NC(=N1)C)NP(=O)(N2CC2)N3CC3)CC4=CC=C(C=C4)OC(C)C
InChI
InChI=1S/C20H28N5O2P/c1-14(2)27-18-7-5-17(6-8-18)13-19-15(3)21-16(4)22-20(19)23-28(26,24-9-10-24)25-11-12-25/h5-8,14H,9-13H2,1-4H3,(H,21,22,23,26)
InChIKey
FTNFEHXDETWERN-UHFFFAOYSA-N
Compound name
N-[bis(aziridin-1-yl)phosphoryl]-2,6-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

936
Patents

401.19806 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20534 217.3
[M+Na]+ 424.18728 223.3
[M-H]- 400.19078 222.6
[M+NH4]+ 419.23188 213.6
[M+K]+ 440.16122 217.2
[M+H-H2O]+ 384.19532 205.8
[M+HCOO]- 446.19626 236.0
[M+CH3COO]- 460.21191 233.3
[M+Na-2H]- 422.17273 212.9
[M]+ 401.19751 222.2
[M]- 401.19861 222.2
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