CID 588778

1,2,3-trimethylindene

Structural Information

Molecular Formula
C12H14
SMILES
CC1C(=C(C2=CC=CC=C12)C)C
InChI
InChI=1S/C12H14/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7,9H,1-3H3
InChIKey
NPXPQDMZVKFLKB-UHFFFAOYSA-N
Compound name
1,2,3-trimethyl-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

492
Patents

158.10954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 132.4
[M+Na]+ 181.098758 142.9
[M-H]- 157.102264 137.9
[M+NH4]+ 176.143363 157.3
[M+K]+ 197.072698 139.7
[M+H-H2O]+ 141.106800 127.8
[M+HCOO]- 203.107741 156.8
[M+CH3COO]- 217.123391 181.3
[M+Na-2H]- 179.084206 137.8
[M]+ 158.10899142 134.1
[M]- 158.11008858 134.1
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