CID 17039661

2,5,7-trimethylquinoline

Structural Information

Molecular Formula
C12H13N
SMILES
CC1=NC2=CC(=CC(=C2C=C1)C)C
InChI
InChI=1S/C12H13N/c1-8-6-9(2)11-5-4-10(3)13-12(11)7-8/h4-7H,1-3H3
InChIKey
KUDYKIJCJSRIBX-UHFFFAOYSA-N
Compound name
2,5,7-trimethylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

171.1048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11208 135.3
[M+Na]+ 194.09402 145.8
[M-H]- 170.09752 139.3
[M+NH4]+ 189.13862 156.4
[M+K]+ 210.06796 142.3
[M+H-H2O]+ 154.10206 129.0
[M+HCOO]- 216.10300 157.5
[M+CH3COO]- 230.11865 183.9
[M+Na-2H]- 192.07947 143.2
[M]+ 171.10425 136.7
[M]- 171.10535 136.7
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