CID 375332

Nsc654906

Structural Information

Molecular Formula
C18H11N5
SMILES
CN1C2=CC=CC=C2N3C1=C(C4=NC5=CC=CC=C5N=C43)C#N
InChI
InChI=1S/C18H11N5/c1-22-14-8-4-5-9-15(14)23-17-16(11(10-19)18(22)23)20-12-6-2-3-7-13(12)21-17/h2-9H,1H3
InChIKey
SXBCXXISUQUIMY-UHFFFAOYSA-N
Compound name
9-methyl-2,9,13,20-tetrazapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(20),3,5,7,10,12,14,16,18-nonaene-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.10144 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10872 172.6
[M+Na]+ 320.09066 189.8
[M-H]- 296.09416 174.1
[M+NH4]+ 315.13526 188.0
[M+K]+ 336.06460 177.7
[M+H-H2O]+ 280.09870 156.3
[M+HCOO]- 342.09964 189.1
[M+CH3COO]- 356.11529 183.1
[M+Na-2H]- 318.07611 178.2
[M]+ 297.10089 173.6
[M]- 297.10199 173.6
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.