CID 957604

3-methyl-4-oxo-4,5,6,7-tetrahydro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H11NO3
SMILES
CC1=C(NC2=C1C(=O)CCC2)C(=O)O
InChI
InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
InChIKey
ZMEOOHFAIWNZLT-UHFFFAOYSA-N
Compound name
3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

193.0739 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.08118 140.2
[M+Na]+ 216.06312 148.5
[M-H]- 192.06662 141.0
[M+NH4]+ 211.10772 160.1
[M+K]+ 232.03706 145.1
[M+H-H2O]+ 176.07116 135.1
[M+HCOO]- 238.07210 157.8
[M+CH3COO]- 252.08775 178.8
[M+Na-2H]- 214.04857 142.4
[M]+ 193.07335 137.4
[M]- 193.07445 137.4
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