CID 100783

81809-88-3

Structural Information

Molecular Formula
C14H14N4O
SMILES
CC1=CC2=NC3=C(C(=CN=C3N2C=C1)NC(=O)C)C
InChI
InChI=1S/C14H14N4O/c1-8-4-5-18-12(6-8)17-13-9(2)11(16-10(3)19)7-15-14(13)18/h4-7H,1-3H3,(H,16,19)
InChIKey
ULNXFDWDJSIYNK-UHFFFAOYSA-N
Compound name
N-(6,11-dimethyl-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-5-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11676 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.124036 158.3
[M+Na]+ 277.105978 170.2
[M-H]- 253.109484 161.2
[M+NH4]+ 272.150583 175.8
[M+K]+ 293.079918 165.3
[M+H-H2O]+ 237.114020 150.1
[M+HCOO]- 299.114961 179.5
[M+CH3COO]- 313.130611 171.0
[M+Na-2H]- 275.091426 164.7
[M]+ 254.11621142 162.2
[M]- 254.11730858 162.2
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.