CID 5214604

2113-60-2

Structural Information

Molecular Formula
C16H18
SMILES
CC(C)(C)C1=CC=CC(=C1)C2=CC=CC=C2
InChI
InChI=1S/C16H18/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13/h4-12H,1-3H3
InChIKey
GBGBXUYACWXKPV-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-phenylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

427
Patents

210.14085 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.148126 148.2
[M+Na]+ 233.130068 155.6
[M-H]- 209.133574 155.1
[M+NH4]+ 228.174673 167.3
[M+K]+ 249.104008 151.8
[M+H-H2O]+ 193.138110 141.7
[M+HCOO]- 255.139051 170.5
[M+CH3COO]- 269.154701 189.0
[M+Na-2H]- 231.115516 155.3
[M]+ 210.14030142 147.9
[M]- 210.14139858 147.9
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