CID 510319

3-(4-chloro-7-nitro-1-oxo-isochromen-3-yl)oxypropanenitrile

Structural Information

Molecular Formula
C12H7ClN2O5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC(=C2Cl)OCCC#N
InChI
InChI=1S/C12H7ClN2O5/c13-10-8-3-2-7(15(17)18)6-9(8)11(16)20-12(10)19-5-1-4-14/h2-3,6H,1,5H2
InChIKey
LCLPMBBVYRNCRZ-UHFFFAOYSA-N
Compound name
3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.00436 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01164 164.8
[M+Na]+ 316.99358 176.8
[M-H]- 292.99708 169.3
[M+NH4]+ 312.03818 178.5
[M+K]+ 332.96752 168.8
[M+H-H2O]+ 277.00162 156.7
[M+HCOO]- 339.00256 181.0
[M+CH3COO]- 353.01821 205.3
[M+Na-2H]- 314.97903 171.9
[M]+ 294.00381 165.2
[M]- 294.00491 165.2
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.