CID 519365

1,3-dipropylbenzene

Structural Information

Molecular Formula
C12H18
SMILES
CCCC1=CC(=CC=C1)CCC
InChI
InChI=1S/C12H18/c1-3-6-11-8-5-9-12(10-11)7-4-2/h5,8-10H,3-4,6-7H2,1-2H3
InChIKey
GWTBXGSNWKXTPX-UHFFFAOYSA-N
Compound name
1,3-dipropylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2427
Patents

162.14085 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.14813 136.7
[M+Na]+ 185.13007 143.9
[M-H]- 161.13357 140.2
[M+NH4]+ 180.17467 158.0
[M+K]+ 201.10401 141.4
[M+H-H2O]+ 145.13811 131.1
[M+HCOO]- 207.13905 160.3
[M+CH3COO]- 221.15470 181.7
[M+Na-2H]- 183.11552 142.8
[M]+ 162.14030 138.2
[M]- 162.14140 138.2
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