CID 165918367

3-chloro-4h,6h,7h,8h-pyrrolo[2,1-c][1,2,4]triazin-4-one

Structural Information

Molecular Formula
C6H6ClN3O
SMILES
C1CC2=NN=C(C(=O)N2C1)Cl
InChI
InChI=1S/C6H6ClN3O/c7-5-6(11)10-3-1-2-4(10)8-9-5/h1-3H2
InChIKey
PTDVCFWQKXIENV-UHFFFAOYSA-N
Compound name
3-chloro-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.01994 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.027216 130.5
[M+Na]+ 194.009158 142.3
[M-H]- 170.012664 131.2
[M+NH4]+ 189.053763 150.7
[M+K]+ 209.983098 138.6
[M+H-H2O]+ 154.017200 123.4
[M+HCOO]- 216.018141 146.8
[M+CH3COO]- 230.033791 144.3
[M+Na-2H]- 191.994606 137.5
[M]+ 171.01939142 132.1
[M]- 171.02048858 132.1
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.