CID 3041158

Brn 1217249

Structural Information

Molecular Formula
C12H10N4
SMILES
CC1=NN=C2N1CC3=CNC4=CC=CC2=C34
InChI
InChI=1S/C12H10N4/c1-7-14-15-12-9-3-2-4-10-11(9)8(5-13-10)6-16(7)12/h2-5,13H,6H2,1H3
InChIKey
NZEYYCRFYLXEHL-UHFFFAOYSA-N
Compound name
5-methyl-3,4,6,10-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,4,8,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.09055 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09783 145.3
[M+Na]+ 233.07977 157.8
[M-H]- 209.08327 145.8
[M+NH4]+ 228.12437 165.5
[M+K]+ 249.05371 152.1
[M+H-H2O]+ 193.08781 137.3
[M+HCOO]- 255.08875 163.3
[M+CH3COO]- 269.10440 158.1
[M+Na-2H]- 231.06522 152.2
[M]+ 210.09000 147.7
[M]- 210.09110 147.7
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

patents stripe