CID 378605

Nsc661245

Structural Information

Molecular Formula
C18H12N2
SMILES
C1=CC=C2C(=C1)C=C3N2C=CC4=C3NC5=CC=CC=C45
InChI
InChI=1S/C18H12N2/c1-4-8-16-12(5-1)11-17-18-14(9-10-20(16)17)13-6-2-3-7-15(13)19-18/h1-11,19H
InChIKey
UTUZVAKIUKPDGD-UHFFFAOYSA-N
Compound name
3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10004 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10732 155.3
[M+Na]+ 279.08926 169.5
[M-H]- 255.09276 160.9
[M+NH4]+ 274.13386 177.0
[M+K]+ 295.06320 161.1
[M+H-H2O]+ 239.09730 148.1
[M+HCOO]- 301.09824 177.7
[M+CH3COO]- 315.11389 169.1
[M+Na-2H]- 277.07471 164.3
[M]+ 256.09949 159.7
[M]- 256.10059 159.7
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.