CID 382489

Nsc670095

Structural Information

Molecular Formula
C13H21F6N4O4P
SMILES
CCC(C)(NC1=NC(NC(=O)N1)(C(F)(F)F)C(F)(F)F)P(=O)(OCC)OCC
InChI
InChI=1S/C13H21F6N4O4P/c1-5-10(4,28(25,26-6-2)27-7-3)21-8-20-9(24)23-11(22-8,12(14,15)16)13(17,18)19/h5-7H2,1-4H3,(H3,20,21,22,23,24)
InChIKey
BGMLAPJXCULMRW-UHFFFAOYSA-N
Compound name
6-(2-diethoxyphosphorylbutan-2-ylamino)-4,4-bis(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.12045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12773 200.2
[M+Na]+ 465.10967 205.8
[M-H]- 441.11317 188.4
[M+NH4]+ 460.15427 206.3
[M+K]+ 481.08361 202.8
[M+H-H2O]+ 425.11771 187.3
[M+HCOO]- 487.11865 207.9
[M+CH3COO]- 501.13430 224.1
[M+Na-2H]- 463.09512 202.7
[M]+ 442.11990 192.0
[M]- 442.12100 192.0
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.