CID 272738

2-(4-nitro-1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)acetic acid

Structural Information

Molecular Formula
C10H6N2O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CC(=O)O
InChI
InChI=1S/C10H6N2O6/c13-7(14)4-11-9(15)5-2-1-3-6(12(17)18)8(5)10(11)16/h1-3H,4H2,(H,13,14)
InChIKey
VEVGTTUIMHJYSO-UHFFFAOYSA-N
Compound name
2-(4-nitro-1,3-dioxoisoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

250.02258 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02986 147.1
[M+Na]+ 273.01180 155.7
[M-H]- 249.01530 149.9
[M+NH4]+ 268.05640 164.1
[M+K]+ 288.98574 149.5
[M+H-H2O]+ 233.01984 145.9
[M+HCOO]- 295.02078 168.9
[M+CH3COO]- 309.03643 184.4
[M+Na-2H]- 270.99725 152.6
[M]+ 250.02203 147.1
[M]- 250.02313 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe