CID 377278

Nsc658531

Structural Information

Molecular Formula
C15H12N4
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C4=C1CCN4)C#N
InChI
InChI=1S/C15H12N4/c1-9-10-6-7-17-14(10)19-13-5-3-2-4-12(13)18-15(19)11(9)8-16/h2-5,17H,6-7H2,1H3
InChIKey
OAICRPUTUZUKJY-UHFFFAOYSA-N
Compound name
7-methyl-1,3,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),7,9,11,13,15-hexaene-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.1062 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11348 158.5
[M+Na]+ 271.09542 172.5
[M-H]- 247.09892 158.9
[M+NH4]+ 266.14002 175.8
[M+K]+ 287.06936 162.2
[M+H-H2O]+ 231.10346 143.9
[M+HCOO]- 293.10440 173.0
[M+CH3COO]- 307.12005 168.8
[M+Na-2H]- 269.08087 162.0
[M]+ 248.10565 154.1
[M]- 248.10675 154.1
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.