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 147.7
[M+Na]+ 244.09442 157.1
[M-H]- 220.09792 148.9
[M+NH4]+ 239.13902 168.9
[M+K]+ 260.06836 153.5
[M+H-H2O]+ 204.10246 143.5
[M+HCOO]- 266.10340 164.7
[M+CH3COO]- 280.11905 185.7
[M+Na-2H]- 242.07987 149.7
[M]+ 221.10465 146.4
[M]- 221.10575 146.4
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