CID 381075

Nsc667226

Structural Information

Molecular Formula
C17H12N2O4
SMILES
COC1=CC=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H12N2O4/c1-22-15-4-2-3-13-9-14(19(20)21)16(23-17(13)15)12-7-5-11(10-18)6-8-12/h2-9,16H,1H3
InChIKey
XVVGBUXDPDFKTQ-UHFFFAOYSA-N
Compound name
4-(8-methoxy-3-nitro-2H-chromen-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0797 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08698 176.3
[M+Na]+ 331.06892 186.1
[M-H]- 307.07242 182.6
[M+NH4]+ 326.11352 188.0
[M+K]+ 347.04286 177.1
[M+H-H2O]+ 291.07696 165.5
[M+HCOO]- 353.07790 194.3
[M+CH3COO]- 367.09355 211.0
[M+Na-2H]- 329.05437 182.2
[M]+ 308.07915 171.8
[M]- 308.08025 171.8
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.