CID 84563

2-methoxy-5-nitrotropone

Structural Information

Molecular Formula
C8H7NO4
SMILES
COC1=CC=C(C=CC1=O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-13-8-5-3-6(9(11)12)2-4-7(8)10/h2-5H,1H3
InChIKey
SRVBIVSFLVFSAB-UHFFFAOYSA-N
Compound name
2-methoxy-5-nitrocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

181.0375 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 131.6
[M+Na]+ 204.026718 138.2
[M-H]- 180.030224 137.1
[M+NH4]+ 199.071323 149.7
[M+K]+ 220.000658 138.9
[M+H-H2O]+ 164.034760 131.2
[M+HCOO]- 226.035701 157.2
[M+CH3COO]- 240.051351 177.1
[M+Na-2H]- 202.012166 139.3
[M]+ 181.03695142 129.7
[M]- 181.03804858 129.7
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