CID 2443013

129689-88-9

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1=C(NC2=C1C(=O)CC(C2)(C)C)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-6-9-7(13-10(6)11(15)16)4-12(2,3)5-8(9)14/h13H,4-5H2,1-3H3,(H,15,16)
InChIKey
CJGCOACZBXRIAE-UHFFFAOYSA-N
Compound name
3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

221.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.3
[M+Na]+ 244.09442 159.3
[M+NH4]+ 239.13902 157.4
[M+K]+ 260.06836 154.9
[M-H]- 220.09792 148.5
[M+Na-2H]- 242.07987 152.1
[M]+ 221.10465 150.3
[M]- 221.10575 150.3
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