CID 43828388

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

Structural Information

Molecular Formula
C10H13NO2
SMILES
CC1=C(NC2=C1CCCC2)C(=O)O
InChI
InChI=1S/C10H13NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h11H,2-5H2,1H3,(H,12,13)
InChIKey
XYWSZIDFXHKQID-UHFFFAOYSA-N
Compound name
3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

179.09464 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 138.9
[M+Na]+ 202.083858 146.2
[M-H]- 178.087364 139.3
[M+NH4]+ 197.128463 159.3
[M+K]+ 218.057798 142.8
[M+H-H2O]+ 162.091900 133.6
[M+HCOO]- 224.092841 156.2
[M+CH3COO]- 238.108491 176.2
[M+Na-2H]- 200.069306 141.7
[M]+ 179.09409142 135.0
[M]- 179.09518858 135.0
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