CID 11030576

4600-86-6

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=O)CC2
InChI
InChI=1S/C13H16O/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14/h5-6,8H,4,7H2,1-3H3
InChIKey
IIJPVOVAVTZFRH-UHFFFAOYSA-N
Compound name
5-tert-butyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

188.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 142.2
[M+Na]+ 211.109338 151.0
[M-H]- 187.112844 147.2
[M+NH4]+ 206.153943 165.5
[M+K]+ 227.083278 148.1
[M+H-H2O]+ 171.117380 137.8
[M+HCOO]- 233.118321 163.6
[M+CH3COO]- 247.133971 184.2
[M+Na-2H]- 209.094786 147.5
[M]+ 188.11957142 142.7
[M]- 188.12066858 142.7
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