CID 196981

Troeger's base

Structural Information

Molecular Formula
C17H18N2
SMILES
CC1=CC2=C(C=C1)N3CC4=C(C=CC(=C4)C)N(C2)C3
InChI
InChI=1S/C17H18N2/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18/h3-8H,9-11H2,1-2H3
InChIKey
SXPSZIHEWFTLEQ-UHFFFAOYSA-N
Compound name
5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

806
Patents

250.147 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15428 158.6
[M+Na]+ 273.13622 167.4
[M-H]- 249.13972 160.2
[M+NH4]+ 268.18082 176.9
[M+K]+ 289.11016 161.2
[M+H-H2O]+ 233.14426 149.4
[M+HCOO]- 295.14520 172.3
[M+CH3COO]- 309.16085 169.4
[M+Na-2H]- 271.12167 166.4
[M]+ 250.14645 157.2
[M]- 250.14755 157.2
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