CID 73919

Melem

Structural Information

Molecular Formula
C6H6N10
SMILES
C1(=NC2=NC(=N)N=C3N2C(=NC(=N3)N)N1)N
InChI
InChI=1S/C6H6N10/c7-1-10-4-12-2(8)14-6-15-3(9)13-5(11-1)16(4)6/h(H6,7,8,9,10,11,12,13,14,15)
InChIKey
YSRVJVDFHZYRPA-UHFFFAOYSA-N
Compound name
11-imino-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9-pentaene-3,7-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

9969
Patents

218.0777 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08498 152.8
[M+Na]+ 241.06692 165.1
[M-H]- 217.07042 148.1
[M+NH4]+ 236.11152 162.7
[M+K]+ 257.04086 158.1
[M+H-H2O]+ 201.07496 143.5
[M+HCOO]- 263.07590 167.7
[M+CH3COO]- 277.09155 162.3
[M+Na-2H]- 239.05237 164.7
[M]+ 218.07715 149.1
[M]- 218.07825 149.1
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

patents stripe