CID 24844155

Brn 4502193

Structural Information

Molecular Formula
C16H18N4
SMILES
C1CN2CC3=C(CC2CN1CC#N)C4=CC=CC=C4N3
InChI
InChI=1S/C16H18N4/c17-5-6-19-7-8-20-11-16-14(9-12(20)10-19)13-3-1-2-4-15(13)18-16/h1-4,12,18H,6-11H2
InChIKey
GYDLLGTTXWCUOW-UHFFFAOYSA-N
Compound name
2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.15314 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.160416 160.6
[M+Na]+ 289.142358 170.8
[M-H]- 265.145864 159.3
[M+NH4]+ 284.186963 175.1
[M+K]+ 305.116298 160.2
[M+H-H2O]+ 249.150400 145.0
[M+HCOO]- 311.151341 170.2
[M+CH3COO]- 325.166991 168.7
[M+Na-2H]- 287.127806 164.7
[M]+ 266.15259142 151.4
[M]- 266.15368858 151.4
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.