CID 89516

1,5-dimethyltetralin

Structural Information

Molecular Formula
C12H16
SMILES
CC1CCCC2=C(C=CC=C12)C
InChI
InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3
InChIKey
BMADLDGHUBLVMQ-UHFFFAOYSA-N
Compound name
1,5-dimethyl-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1128
Patents

160.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.13248 133.6
[M+Na]+ 183.11442 141.1
[M-H]- 159.11792 138.0
[M+NH4]+ 178.15902 156.0
[M+K]+ 199.08836 138.1
[M+H-H2O]+ 143.12246 128.1
[M+HCOO]- 205.12340 154.3
[M+CH3COO]- 219.13905 180.8
[M+Na-2H]- 181.09987 140.2
[M]+ 160.12465 131.2
[M]- 160.12575 131.2
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