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]+ 255.12404 158.3
[M+Na]+ 277.10598 170.2
[M-H]- 253.10948 161.2
[M+NH4]+ 272.15058 175.8
[M+K]+ 293.07992 165.3
[M+H-H2O]+ 237.11402 150.1
[M+HCOO]- 299.11496 179.5
[M+CH3COO]- 313.13061 171.0
[M+Na-2H]- 275.09143 164.7
[M]+ 254.11621 162.2
[M]- 254.11731 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.