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

22
Patents

179.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 132.9
[M+Na]+ 202.04746 139.2
[M-H]- 178.05096 137.9
[M+NH4]+ 197.09206 151.7
[M+K]+ 218.02140 134.8
[M+H-H2O]+ 162.05550 131.5
[M+HCOO]- 224.05644 155.0
[M+CH3COO]- 238.07209 174.1
[M+Na-2H]- 200.03291 143.5
[M]+ 179.05769 130.2
[M]- 179.05879 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