CID 383802

Nsc672305

Structural Information

Molecular Formula
C20H18N6
SMILES
CCN1C2=CC=CC=C2N3C(=NN=C3C4=C(NN=C41)C5=CC=CC=C5)C
InChI
InChI=1S/C20H18N6/c1-3-25-15-11-7-8-12-16(15)26-13(2)21-24-20(26)17-18(22-23-19(17)25)14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,22,23)
InChIKey
RCHBGWDCBBTEBV-UHFFFAOYSA-N
Compound name
12-ethyl-3-methyl-8-phenyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7,10,13,15-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1593 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.16658 186.2
[M+Na]+ 365.14852 199.2
[M-H]- 341.15202 190.5
[M+NH4]+ 360.19312 197.6
[M+K]+ 381.12246 193.0
[M+H-H2O]+ 325.15656 174.3
[M+HCOO]- 387.15750 201.1
[M+CH3COO]- 401.17315 195.8
[M+Na-2H]- 363.13397 188.9
[M]+ 342.15875 187.0
[M]- 342.15985 187.0
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.