CID 76742

Diisopropyl paraoxon

Structural Information

Molecular Formula

C₁₂H₁₈NO₆P

SMILES

CC(C)OP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC(C)C

InChI

InChI=1S/C12H18NO6P/c1-9(2)17-20(16,18-10(3)4)19-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3

InChIKey

SHMLKFTUAKLHHF-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) dipropan-2-yl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 193
Patents: 303.0872 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

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]+	304.09448	165.8
[M+Na]+	326.07642	170.8
[M-H]-	302.07992	168.5
[M+NH4]+	321.12102	180.4
[M+K]+	342.05036	167.5
[M+H-H2O]+	286.08446	161.8
[M+HCOO]-	348.08540	193.2
[M+CH3COO]-	362.10105	198.6
[M+Na-2H]-	324.06187	169.6
[M]+	303.08665	170.5
[M]-	303.08775	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe