PubChemLite - 1256490-52-4 (C18H17F5NO5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(C)C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30?/m0/s1

InChIKey

MIILDBHEJQLACD-KPORQTCDSA-N

Compound name

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

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]+	454.08373	199.2
[M+Na]+	476.06567	206.6
[M-H]-	452.06917	198.7
[M+NH4]+	471.11027	208.1
[M+K]+	492.03961	204.1
[M+H-H2O]+	436.07371	184.2
[M+HCOO]-	498.07465	219.3
[M+CH3COO]-	512.09030	236.5
[M+Na-2H]-	474.05112	193.1
[M]+	453.07590	199.3
[M]-	453.07700	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.08373

199.2

[M+Na]+

476.06567

206.6

[M-H]-

452.06917

198.7

[M+NH4]+

471.11027

208.1

[M+K]+

492.03961

204.1

[M+H-H2O]+

436.07371

184.2

[M+HCOO]-

498.07465

219.3

[M+CH3COO]-

512.09030

236.5

[M+Na-2H]-

474.05112

193.1

[M]+

453.07590

199.3

[M]-

453.07700

199.3

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

1256490-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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