CID 245786

Ammonium 3,6-endoxohexahydrophthalamate

Structural Information

Molecular Formula
C8H11NO4
SMILES
C1CC2C(C(C1O2)C(=O)N)C(=O)O
InChI
InChI=1S/C8H11NO4/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H2,9,10)(H,11,12)
InChIKey
FXTWVQFXZMVDDW-UHFFFAOYSA-N
Compound name
3-carbamoyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

185.0688 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07608 138.5
[M+Na]+ 208.05802 144.9
[M-H]- 184.06152 140.3
[M+NH4]+ 203.10262 160.6
[M+K]+ 224.03196 144.8
[M+H-H2O]+ 168.06606 134.9
[M+HCOO]- 230.06700 157.0
[M+CH3COO]- 244.08265 181.0
[M+Na-2H]- 206.04347 140.0
[M]+ 185.06825 136.7
[M]- 185.06935 136.7
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