CID 9556223

Nsc676761

Structural Information

Molecular Formula
C20H28F12N5O4P
SMILES
CC(C)C(N(C)/C(=N/C1=NC(N=C(O1)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)/N)P(=O)(OC(C)C)OC(C)C
InChI
InChI=1S/C20H28F12N5O4P/c1-8(2)13(42(38,40-9(3)4)41-10(5)6)37(7)14(33)34-15-36-18(19(27,28)29,20(30,31)32)35-12(39-15)11(16(21,22)23)17(24,25)26/h8-11,13H,1-7H3,(H2,33,34,36)
InChIKey
IZJWLHBRJGIBGU-UHFFFAOYSA-N
Compound name
1-[1-di(propan-2-yloxy)phosphoryl-2-methylpropyl]-2-[6-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]-1-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.1687 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.17598 215.3
[M+Na]+ 684.15792 232.6
[M-H]- 660.16142 234.7
[M+NH4]+ 679.20252 236.4
[M+K]+ 700.13186 233.0
[M+H-H2O]+ 644.16596 208.6
[M+HCOO]- 706.16690 224.6
[M+CH3COO]- 720.18255 276.1
[M+Na-2H]- 682.14337 211.8
[M]+ 661.16815 207.9
[M]- 661.16925 207.9
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.