CID 529442

1-benzylindene

Structural Information

Molecular Formula
C16H14
SMILES
C1=CC=C(C=C1)CC2C=CC3=CC=CC=C23
InChI
InChI=1S/C16H14/c1-2-6-13(7-3-1)12-15-11-10-14-8-4-5-9-16(14)15/h1-11,15H,12H2
InChIKey
NBHBNYRLTADHQY-UHFFFAOYSA-N
Compound name
1-benzyl-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

450
Patents

206.10954 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.11682 145.5
[M+Na]+ 229.09876 153.7
[M-H]- 205.10226 153.2
[M+NH4]+ 224.14336 167.2
[M+K]+ 245.07270 148.7
[M+H-H2O]+ 189.10680 138.7
[M+HCOO]- 251.10774 169.9
[M+CH3COO]- 265.12339 159.3
[M+Na-2H]- 227.08421 152.1
[M]+ 206.10899 145.2
[M]- 206.11009 145.2
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

patents stripe