CID 77353

1,3-diisopropenylbenzene

Structural Information

Molecular Formula
C12H14
SMILES
CC(=C)C1=CC(=CC=C1)C(=C)C
InChI
InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3
InChIKey
IBVPVTPPYGGAEL-UHFFFAOYSA-N
Compound name
1,3-bis(prop-1-en-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

6349
Patents

158.10954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 133.6
[M+Na]+ 181.098758 140.9
[M-H]- 157.102264 137.4
[M+NH4]+ 176.143363 154.8
[M+K]+ 197.072698 138.1
[M+H-H2O]+ 141.106800 128.4
[M+HCOO]- 203.107741 155.7
[M+CH3COO]- 217.123391 181.6
[M+Na-2H]- 179.084206 137.4
[M]+ 158.10899142 132.4
[M]- 158.11008858 132.4
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