CID 136907

1-isopropenyl-3-isopropylbenzene

Structural Information

Molecular Formula
C12H16
SMILES
CC(C)C1=CC(=CC=C1)C(=C)C
InChI
InChI=1S/C12H16/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8,10H,1H2,2-4H3
InChIKey
BDXXZCIRCYKRBT-UHFFFAOYSA-N
Compound name
1-propan-2-yl-3-prop-1-en-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

416
Patents

160.1252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.13248 135.3
[M+Na]+ 183.11442 142.2
[M-H]- 159.11792 139.0
[M+NH4]+ 178.15902 156.4
[M+K]+ 199.08836 140.0
[M+H-H2O]+ 143.12246 130.0
[M+HCOO]- 205.12340 157.1
[M+CH3COO]- 219.13905 182.5
[M+Na-2H]- 181.09987 139.0
[M]+ 160.12465 134.7
[M]- 160.12575 134.7
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