CID 129461

121625-71-6

Structural Information

Molecular Formula
C17H25NO3
SMILES
CCCCN1C(=C(C2=C1CC(CC2=O)(C)C)CC(=O)O)C
InChI
InChI=1S/C17H25NO3/c1-5-6-7-18-11(2)12(8-15(20)21)16-13(18)9-17(3,4)10-14(16)19/h5-10H2,1-4H3,(H,20,21)
InChIKey
SASMKVAGXNJWKP-UHFFFAOYSA-N
Compound name
2-(1-butyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.18344 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.190716 168.5
[M+Na]+ 314.172658 177.0
[M-H]- 290.176164 170.5
[M+NH4]+ 309.217263 187.8
[M+K]+ 330.146598 173.1
[M+H-H2O]+ 274.180700 163.5
[M+HCOO]- 336.181641 185.2
[M+CH3COO]- 350.197291 204.4
[M+Na-2H]- 312.158106 167.8
[M]+ 291.18289142 171.2
[M]- 291.18398858 171.2
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

No patent data available for this compound.