CID 84974

15536-01-3

Structural Information

Molecular Formula
C9H12NO5P
SMILES
CCP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H12NO5P/c1-3-16(13,14-2)15-9-6-4-8(5-7-9)10(11)12/h4-7H,3H2,1-2H3
InChIKey
ANOLNVUBNLISAF-UHFFFAOYSA-N
Compound name
1-[ethyl(methoxy)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0453 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05258 150.2
[M+Na]+ 268.03452 157.2
[M-H]- 244.03802 153.3
[M+NH4]+ 263.07912 167.4
[M+K]+ 284.00846 152.9
[M+H-H2O]+ 228.04256 146.7
[M+HCOO]- 290.04350 180.3
[M+CH3COO]- 304.05915 186.1
[M+Na-2H]- 266.01997 157.3
[M]+ 245.04475 153.8
[M]- 245.04585 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.