CID 99725

2028-12-8

Structural Information

Molecular Formula
C8H11NO3
SMILES
C1C=CCC(C1C(=O)N)C(=O)O
InChI
InChI=1S/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)
InChIKey
AZDKWAUSBOZMHG-UHFFFAOYSA-N
Compound name
6-carbamoylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

26
Patents

169.0739 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.08118 134.8
[M+Na]+ 192.06312 140.2
[M-H]- 168.06662 136.3
[M+NH4]+ 187.10772 153.6
[M+K]+ 208.03706 139.0
[M+H-H2O]+ 152.07116 129.3
[M+HCOO]- 214.07210 154.7
[M+CH3COO]- 228.08775 178.0
[M+Na-2H]- 190.04857 137.1
[M]+ 169.07335 129.8
[M]- 169.07445 129.8
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

No patent data available for this compound.