CID 452810

126234-02-4

Structural Information

Molecular Formula
C13H14N4O
SMILES
CC1CN2C3=C(CN1CC#N)C=CC=C3NC2=O
InChI
InChI=1S/C13H14N4O/c1-9-7-17-12-10(8-16(9)6-5-14)3-2-4-11(12)15-13(17)18/h2-4,9H,6-8H2,1H3,(H,15,18)
InChIKey
KEDVGEXDCCSFKO-UHFFFAOYSA-N
Compound name
2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.11676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12404 154.5
[M+Na]+ 265.10598 166.0
[M-H]- 241.10948 155.1
[M+NH4]+ 260.15058 169.2
[M+K]+ 281.07992 162.0
[M+H-H2O]+ 225.11402 140.2
[M+HCOO]- 287.11496 168.1
[M+CH3COO]- 301.13061 164.3
[M+Na-2H]- 263.09143 158.8
[M]+ 242.11621 148.5
[M]- 242.11731 148.5
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

No patent data available for this compound.