CID 12401176

7-nitroisochroman-1-one

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1COC(=O)C2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-9-8-5-7(10(12)13)2-1-6(8)3-4-14-9/h1-2,5H,3-4H2
InChIKey
IOAGXJFXHVSZIE-UHFFFAOYSA-N
Compound name
7-nitro-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

193.0375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 134.8
[M+Na]+ 216.02672 148.7
[M+NH4]+ 211.07132 143.6
[M+K]+ 232.00066 145.7
[M-H]- 192.03022 139.7
[M+Na-2H]- 214.01217 140.3
[M]+ 193.03695 138.0
[M]- 193.03805 138.0
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