CID 604502

66596-63-2

Structural Information

Molecular Formula
C11H13N3
SMILES
CC1=NC2=C3N1CCCNC3=CC=C2
InChI
InChI=1S/C11H13N3/c1-8-13-10-5-2-4-9-11(10)14(8)7-3-6-12-9/h2,4-5,12H,3,6-7H2,1H3
InChIKey
XZQXEUVABPWVBS-UHFFFAOYSA-N
Compound name
2-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.11095 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.11823 139.9
[M+Na]+ 210.10017 149.1
[M-H]- 186.10367 141.4
[M+NH4]+ 205.14477 158.5
[M+K]+ 226.07411 147.4
[M+H-H2O]+ 170.10821 132.3
[M+HCOO]- 232.10915 157.3
[M+CH3COO]- 246.12480 152.0
[M+Na-2H]- 208.08562 147.4
[M]+ 187.11040 137.0
[M]- 187.11150 137.0
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.