CID 514847

Benzonitrile, 2-(4-methylphenoxy)-5-nitro-

Structural Information

Molecular Formula
C14H10N2O3
SMILES
CC1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O3/c1-10-2-5-13(6-3-10)19-14-7-4-12(16(17)18)8-11(14)9-15/h2-8H,1H3
InChIKey
FCKMQMJMGBFAIA-UHFFFAOYSA-N
Compound name
2-(4-methylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

254.06914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07642 163.1
[M+Na]+ 277.05836 172.9
[M-H]- 253.06186 168.8
[M+NH4]+ 272.10296 177.3
[M+K]+ 293.03230 164.6
[M+H-H2O]+ 237.06640 153.2
[M+HCOO]- 299.06734 184.4
[M+CH3COO]- 313.08299 201.5
[M+Na-2H]- 275.04381 168.4
[M]+ 254.06859 158.0
[M]- 254.06969 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.