CID 10631190

6-nitroisochroman

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1COCC2=C1C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c11-10(12)9-2-1-8-6-13-4-3-7(8)5-9/h1-2,5H,3-4,6H2
InChIKey
RTBMEWOVRPAVMS-UHFFFAOYSA-N
Compound name
6-nitro-3,4-dihydro-1H-isochromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

179.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 132.9
[M+Na]+ 202.047458 139.2
[M-H]- 178.050964 137.9
[M+NH4]+ 197.092063 151.7
[M+K]+ 218.021398 134.8
[M+H-H2O]+ 162.055500 131.5
[M+HCOO]- 224.056441 155.0
[M+CH3COO]- 238.072091 174.1
[M+Na-2H]- 200.032906 143.5
[M]+ 179.05769142 130.2
[M]- 179.05878858 130.2
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