CID 16478

1,4,5-trimethylnaphthalene

Structural Information

Molecular Formula
C13H14
SMILES
CC1=C2C(=CC=C(C2=CC=C1)C)C
InChI
InChI=1S/C13H14/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4-8H,1-3H3
InChIKey
FSAWRQYDMHSDRN-UHFFFAOYSA-N
Compound name
1,4,5-trimethylnaphthalene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

188
Patents

170.10954 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11682 134.4
[M+Na]+ 193.09876 144.5
[M-H]- 169.10226 139.8
[M+NH4]+ 188.14336 156.9
[M+K]+ 209.07270 141.0
[M+H-H2O]+ 153.10680 129.0
[M+HCOO]- 215.10774 157.7
[M+CH3COO]- 229.12339 184.3
[M+Na-2H]- 191.08421 141.9
[M]+ 170.10899 135.7
[M]- 170.11009 135.7
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