CID 7947

Mesitylene

Structural Information

Molecular Formula
C9H12
SMILES
CC1=CC(=CC(=C1)C)C
InChI
InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
InChIKey
AUHZEENZYGFFBQ-UHFFFAOYSA-N
Compound name
1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

498
References

112335
Patents

120.0939 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 121.5
[M+Na]+ 143.08312 131.0
[M-H]- 119.08662 126.0
[M+NH4]+ 138.12772 144.9
[M+K]+ 159.05706 129.3
[M+H-H2O]+ 103.09116 116.9
[M+HCOO]- 165.09210 146.2
[M+CH3COO]- 179.10775 173.7
[M+Na-2H]- 141.06857 128.8
[M]+ 120.09335 122.3
[M]- 120.09445 122.3
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