CID 11137596

Schembl6027594

Structural Information

Molecular Formula
C13H16
SMILES
CC(C)(C)C1=CCC2=CC=CC=C21
InChI
InChI=1S/C13H16/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12/h4-7,9H,8H2,1-3H3
InChIKey
QKTNNHZEFGFOQG-UHFFFAOYSA-N
Compound name
3-tert-butyl-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

406
Patents

172.1252 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.13248 139.1
[M+Na]+ 195.11442 147.8
[M-H]- 171.11792 144.0
[M+NH4]+ 190.15902 163.0
[M+K]+ 211.08836 144.7
[M+H-H2O]+ 155.12246 134.4
[M+HCOO]- 217.12340 161.6
[M+CH3COO]- 231.13905 181.7
[M+Na-2H]- 193.09987 145.9
[M]+ 172.12465 139.9
[M]- 172.12575 139.9
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