CID 49971

67730-11-4

Structural Information

Molecular Formula
C11H10N4
SMILES
CC1=CC=CN2C1=NC3=C2N=C(C=C3)N
InChI
InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)
InChIKey
AYLURHVFAYRSHT-UHFFFAOYSA-N
Compound name
10-methyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-4-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

122
References

222
Patents

198.09055 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09783 140.7
[M+Na]+ 221.07977 156.0
[M+NH4]+ 216.12437 149.8
[M+K]+ 237.05371 150.5
[M-H]- 197.08327 143.3
[M+Na-2H]- 219.06522 148.0
[M]+ 198.09000 143.6
[M]- 198.09110 143.6
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