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
5
Annotation Hits

3
References

22
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

literature stripe

Patent stripe

patents stripe