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]+ 211.097826 145.3
[M+Na]+ 233.079768 157.8
[M-H]- 209.083274 145.8
[M+NH4]+ 228.124373 165.5
[M+K]+ 249.053708 152.1
[M+H-H2O]+ 193.087810 137.3
[M+HCOO]- 255.088751 163.3
[M+CH3COO]- 269.104401 158.1
[M+Na-2H]- 231.065216 152.2
[M]+ 210.09000142 147.7
[M]- 210.09109858 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