CID 2731648

22546-83-4

Structural Information

Molecular Formula
C9H6N2O5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C2=O)CO
InChI
InChI=1S/C9H6N2O5/c12-4-10-8(13)6-2-1-5(11(15)16)3-7(6)9(10)14/h1-3,12H,4H2
InChIKey
LCUYVSBMPMKCST-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-nitroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.02766 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03494 141.3
[M+Na]+ 245.01688 150.7
[M-H]- 221.02038 144.2
[M+NH4]+ 240.06148 159.8
[M+K]+ 260.99082 144.1
[M+H-H2O]+ 205.02492 140.3
[M+HCOO]- 267.02586 164.2
[M+CH3COO]- 281.04151 179.3
[M+Na-2H]- 243.00233 148.1
[M]+ 222.02711 140.9
[M]- 222.02821 140.9
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