CID 3039451

50590-06-2

Structural Information

Molecular Formula

C₁₀H₁₄NO₆P

SMILES

CC1=CC(=CC(=C1[N+](=O)[O-])C)OP(=O)(OC)OC

InChI

InChI=1S/C10H14NO6P/c1-7-5-9(17-18(14,15-3)16-4)6-8(2)10(7)11(12)13/h5-6H,1-4H3

InChIKey

CSEMVYTXVZNGDN-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-4-nitrophenyl) dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.05588 Da
Monoisotopic Mass: 2.6
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]+	276.063156	155.7
[M+Na]+	298.045098	163.9
[M-H]-	274.048604	159.4
[M+NH4]+	293.089703	172.3
[M+K]+	314.019038	160.1
[M+H-H2O]+	258.053140	152.4
[M+HCOO]-	320.054081	185.7
[M+CH3COO]-	334.069731	193.6
[M+Na-2H]-	296.030546	161.7
[M]+	275.05533142	161.8
[M]-	275.05642858	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.