CID 529436

1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula
C13H18
SMILES
CC1CCCC2=C(C=C(C=C12)C)C
InChI
InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3
InChIKey
VJFBUCVRMBYHAH-UHFFFAOYSA-N
Compound name
1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

174.14085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.14813 137.8
[M+Na]+ 197.13007 145.7
[M-H]- 173.13357 142.4
[M+NH4]+ 192.17467 159.9
[M+K]+ 213.10401 142.6
[M+H-H2O]+ 157.13811 132.3
[M+HCOO]- 219.13905 158.1
[M+CH3COO]- 233.15470 184.9
[M+Na-2H]- 195.11552 143.1
[M]+ 174.14030 136.1
[M]- 174.14140 136.1
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