CID 7668

Propylbenzene

Structural Information

Molecular Formula
C9H12
SMILES
CCCC1=CC=CC=C1
InChI
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChIKey
ODLMAHJVESYWTB-UHFFFAOYSA-N
Compound name
propylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

219
References

153334
Patents

120.0939 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 123.3
[M+Na]+ 143.08312 130.8
[M-H]- 119.08662 127.0
[M+NH4]+ 138.12772 145.9
[M+K]+ 159.05706 129.1
[M+H-H2O]+ 103.09116 118.1
[M+HCOO]- 165.09210 148.0
[M+CH3COO]- 179.10775 171.6
[M+Na-2H]- 141.06857 131.8
[M]+ 120.09335 123.3
[M]- 120.09445 123.3
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