CID 11830606

36795-25-2

Structural Information

Molecular Formula
C9H5NO5
SMILES
C1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC1=O
InChI
InChI=1S/C9H5NO5/c11-8-3-5-1-2-6(10(13)14)4-7(5)9(12)15-8/h1-2,4H,3H2
InChIKey
BGASVHXIJWUJNM-UHFFFAOYSA-N
Compound name
7-nitro-4H-isochromene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

207.01677 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.02405 136.0
[M+Na]+ 230.00599 144.4
[M-H]- 206.00949 141.7
[M+NH4]+ 225.05059 153.8
[M+K]+ 245.97993 139.8
[M+H-H2O]+ 190.01403 134.7
[M+HCOO]- 252.01497 158.7
[M+CH3COO]- 266.03062 178.8
[M+Na-2H]- 227.99144 145.8
[M]+ 207.01622 135.4
[M]- 207.01732 135.4
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

patents stripe