Imcarbofos (C17H30N4O7P2S2)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(NC(=S)NC1=CC(=C(C=C1)NC(=S)NP(=O)(OCC)OCC)OC)OCC

InChI

InChI=1S/C17H30N4O7P2S2/c1-6-25-29(22,26-7-2)20-16(31)18-13-10-11-14(15(12-13)24-5)19-17(32)21-30(23,27-8-3)28-9-4/h10-12H,6-9H2,1-5H3,(H2,18,20,22,31)(H2,19,21,23,32)

InChIKey

ZEFLNAWBWJVMFX-UHFFFAOYSA-N

Compound name

1-diethoxyphosphoryl-3-[4-(diethoxyphosphorylcarbamothioylamino)-2-methoxyphenyl]thiourea

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]+	529.110376	206.3
[M+Na]+	551.092318	204.6
[M-H]-	527.095824	221.9
[M+NH4]+	546.136923	224.3
[M+K]+	567.066258	202.7
[M+H-H2O]+	511.100360	191.5
[M+HCOO]-	573.101301	232.7
[M+CH3COO]-	587.116951	250.4
[M+Na-2H]-	549.077766	206.1
[M]+	528.10255142	213.8
[M]-	528.10364858	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.110376

206.3

[M+Na]+

551.092318

204.6

[M-H]-

527.095824

221.9

[M+NH4]+

546.136923

224.3

[M+K]+

567.066258

202.7

[M+H-H2O]+

511.100360

191.5

[M+HCOO]-

573.101301

232.7

[M+CH3COO]-

587.116951

250.4

[M+Na-2H]-

549.077766

206.1

[M]+

528.10255142

213.8

[M]-

528.10364858

213.8

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

Imcarbofos

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe