CID 9300

Crufomate

Structural Information

Molecular Formula

C₁₂H₁₉ClNO₃P

SMILES

CC(C)(C)C1=CC(=C(C=C1)OP(=O)(NC)OC)Cl

InChI

InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)

InChIKey

BOFHKBLZOYVHSI-UHFFFAOYSA-N

Compound name

N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 14
References: 6498
Patents: 291.0791 Da
Monoisotopic Mass: 3.4
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]+	292.08638	166.2
[M+Na]+	314.06832	174.7
[M-H]-	290.07182	169.4
[M+NH4]+	309.11292	183.7
[M+K]+	330.04226	171.9
[M+H-H2O]+	274.07636	159.2
[M+HCOO]-	336.07730	189.1
[M+CH3COO]-	350.09295	203.8
[M+Na-2H]-	312.05377	169.7
[M]+	291.07855	173.3
[M]-	291.07965	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe