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]+ 257.107316 155.3
[M+Na]+ 279.089258 169.5
[M-H]- 255.092764 160.9
[M+NH4]+ 274.133863 177.0
[M+K]+ 295.063198 161.1
[M+H-H2O]+ 239.097300 148.1
[M+HCOO]- 301.098241 177.7
[M+CH3COO]- 315.113891 169.1
[M+Na-2H]- 277.074706 164.3
[M]+ 256.09949142 159.7
[M]- 256.10058858 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.