CID 364148

Nsc629818

Structural Information

Molecular Formula
C18H13N3
SMILES
CN1C2=CC=CC=C2C3=NC=C4C(=C31)C5=CC=CC=C5N4
InChI
InChI=1S/C18H13N3/c1-21-15-9-5-3-7-12(15)17-18(21)16-11-6-2-4-8-13(11)20-14(16)10-19-17/h2-10,20H,1H3
InChIKey
GPQUXPLMBDBMDW-UHFFFAOYSA-N
Compound name
20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

271.11096 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11824 161.3
[M+Na]+ 294.10018 176.2
[M-H]- 270.10368 165.9
[M+NH4]+ 289.14478 181.3
[M+K]+ 310.07412 167.7
[M+H-H2O]+ 254.10822 153.3
[M+HCOO]- 316.10916 182.2
[M+CH3COO]- 330.12481 174.6
[M+Na-2H]- 292.08563 169.3
[M]+ 271.11041 166.5
[M]- 271.11151 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.