PubChemLite - Nsc676762 (C19H32F6N5O5P)

Structural Information

Molecular Formula

SMILES

CCOC1=NC(N=C(O1)/N=C(\N)/N(C)C(C(C)C)P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H32F6N5O5P/c1-9-32-16-29-17(18(20,21)22,19(23,24)25)28-15(33-16)27-14(26)30(8)13(10(2)3)36(31,34-11(4)5)35-12(6)7/h10-13H,9H2,1-8H3,(H2,26,27,28)

InChIKey

BMGKUMOJIJODJU-UHFFFAOYSA-N

Compound name

1-[1-di(propan-2-yloxy)phosphoryl-2-methylpropyl]-2-[6-ethoxy-4,4-bis(trifluoromethyl)-1,3,5-oxadiazin-2-yl]-1-methylguanidine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	556.21178	206.7
[M+Na]+	578.19372	225.3
[M-H]-	554.19722	222.2
[M+NH4]+	573.23832	225.2
[M+K]+	594.16766	230.5
[M+H-H2O]+	538.20176	210.3
[M+HCOO]-	600.20270	218.5
[M+CH3COO]-	614.21835	261.6
[M+Na-2H]-	576.17917	220.7
[M]+	555.20395	201.2
[M]-	555.20505	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21178

206.7

[M+Na]+

578.19372

225.3

[M-H]-

554.19722

222.2

[M+NH4]+

573.23832

225.2

[M+K]+

594.16766

230.5

[M+H-H2O]+

538.20176

210.3

[M+HCOO]-

600.20270

218.5

[M+CH3COO]-

614.21835

261.6

[M+Na-2H]-

576.17917

220.7

[M]+

555.20395

201.2

[M]-

555.20505

201.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc676762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe