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

0
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

No literature data available for this compound.

Patent stripe

patents stripe