CID 3065237

Brn 5576002

Structural Information

Molecular Formula
C17H20N4
SMILES
CC1=NC2=C(C3=C(C=C2)C4=C(N3)CCN(C4)C)N=C(C1)C
InChI
InChI=1S/C17H20N4/c1-10-8-11(2)19-17-15(18-10)5-4-12-13-9-21(3)7-6-14(13)20-16(12)17/h4-5,20H,6-9H2,1-3H3
InChIKey
OBGCEHRBOHPYDW-UHFFFAOYSA-N
Compound name
4,6,14-trimethyl-3,7,14,18-tetrazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12(17)-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1688 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17608 169.1
[M+Na]+ 303.15802 180.1
[M-H]- 279.16152 171.4
[M+NH4]+ 298.20262 184.2
[M+K]+ 319.13196 175.9
[M+H-H2O]+ 263.16606 159.9
[M+HCOO]- 325.16700 182.9
[M+CH3COO]- 339.18265 179.4
[M+Na-2H]- 301.14347 173.2
[M]+ 280.16825 166.9
[M]- 280.16935 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.