CID 3065235

Brn 5555611

Structural Information

Molecular Formula
C16H17N3
SMILES
CC1=NC2=C(C3=C(C=C2)C4=C(N3)CCC4)N=C(C1)C
InChI
InChI=1S/C16H17N3/c1-9-8-10(2)18-16-14(17-9)7-6-12-11-4-3-5-13(11)19-15(12)16/h6-7,19H,3-5,8H2,1-2H3
InChIKey
YLVCTPIVBLCQFI-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3,7,17-triazatetracyclo[9.6.0.02,8.012,16]heptadeca-1(11),2(8),3,6,9,12(16)-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.14224 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.149516 159.4
[M+Na]+ 274.131458 170.6
[M-H]- 250.134964 163.6
[M+NH4]+ 269.176063 178.4
[M+K]+ 290.105398 166.5
[M+H-H2O]+ 234.139500 152.2
[M+HCOO]- 296.140441 177.0
[M+CH3COO]- 310.156091 171.3
[M+Na-2H]- 272.116906 162.9
[M]+ 251.14169142 158.2
[M]- 251.14278858 158.2
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.