CID 114300

Selenocyanic acid, 4-methoxy-2-nitrophenyl ester

Structural Information

Molecular Formula

C₈H₆N₂O₃Se

SMILES

COC1=CC(=C(C=C1)[Se]C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3Se/c1-13-6-2-3-8(14-5-9)7(4-6)10(11)12/h2-4H,1H3

InChIKey

YLSDNOIGUSRJFJ-UHFFFAOYSA-N

Compound name

(4-methoxy-2-nitrophenyl) selenocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.95435 Da
Monoisotopic Mass: None
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]+	258.96163	154.2
[M+Na]+	280.94357	163.5
[M-H]-	256.94707	157.2
[M+NH4]+	275.98817	170.5
[M+K]+	296.91751	157.5
[M+H-H2O]+	240.95161	145.3
[M+HCOO]-	302.95255	175.4
[M+CH3COO]-	316.96820	192.9
[M+Na-2H]-	278.92902	159.6
[M]+	257.95380	149.8
[M]-	257.95490	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe