CID 5371562

Monocrotophos

Structural Information

Molecular Formula

C₇H₁₄NO₅P

SMILES

C/C(=C\C(=O)NC)/OP(=O)(OC)OC

InChI

InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+

InChIKey

KRTSDMXIXPKRQR-AATRIKPKSA-N

Compound name

dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 450
References: 53484
Patents: 223.06096 Da
Monoisotopic Mass: -0.2
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]+	224.068236	147.9
[M+Na]+	246.050178	154.1
[M-H]-	222.053684	147.1
[M+NH4]+	241.094783	166.4
[M+K]+	262.024118	155.4
[M+H-H2O]+	206.058220	140.6
[M+HCOO]-	268.059161	175.9
[M+CH3COO]-	282.074811	190.0
[M+Na-2H]-	244.035626	150.0
[M]+	223.06041142	153.6
[M]-	223.06150858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe