CID 272737

2-(5-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/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)
InChIKey
IYUGAIHDSMCVCC-UHFFFAOYSA-N
Compound name
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

250.02258 Da
Monoisotopic Mass

0.8
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

No literature data available for this compound.

Patent stripe

patents stripe