CID 66524372

111624-87-4

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1CC2=C(C=C(N2)C(=O)O)C(=O)C1
InChI
InChI=1S/C9H9NO3/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h4,10H,1-3H2,(H,12,13)
InChIKey
CEHVWJXWMXBWBS-UHFFFAOYSA-N
Compound name
4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

179.05824 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 135.9
[M+Na]+ 202.04746 143.7
[M-H]- 178.05096 136.5
[M+NH4]+ 197.09206 156.0
[M+K]+ 218.02140 140.6
[M+H-H2O]+ 162.05550 130.6
[M+HCOO]- 224.05644 153.9
[M+CH3COO]- 238.07209 174.5
[M+Na-2H]- 200.03291 139.3
[M]+ 179.05769 132.3
[M]- 179.05879 132.3
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