CID 3051310

67377-25-7

Structural Information

Molecular Formula
C18H11NO5
SMILES
C#CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H11NO5/c1-2-9-23-12-7-8-14-15(11-18(20)24-17(14)10-12)13-5-3-4-6-16(13)19(21)22/h1,3-8,10-11H,9H2
InChIKey
UCAONWVUCAZWFN-UHFFFAOYSA-N
Compound name
4-(2-nitrophenyl)-7-prop-2-ynoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.06372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07100 180.4
[M+Na]+ 344.05294 191.2
[M-H]- 320.05644 185.8
[M+NH4]+ 339.09754 191.3
[M+K]+ 360.02688 181.2
[M+H-H2O]+ 304.06098 169.7
[M+HCOO]- 366.06192 197.4
[M+CH3COO]- 380.07757 207.9
[M+Na-2H]- 342.03839 185.8
[M]+ 321.06317 177.0
[M]- 321.06427 177.0
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

patents stripe