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

4
Patents

222.02766 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.034936 141.3
[M+Na]+ 245.016878 150.7
[M-H]- 221.020384 144.2
[M+NH4]+ 240.061483 159.8
[M+K]+ 260.990818 144.1
[M+H-H2O]+ 205.024920 140.3
[M+HCOO]- 267.025861 164.2
[M+CH3COO]- 281.041511 179.3
[M+Na-2H]- 243.002326 148.1
[M]+ 222.02711142 140.9
[M]- 222.02820858 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