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]+ 172.02722 130.5
[M+Na]+ 194.00916 142.3
[M-H]- 170.01266 131.2
[M+NH4]+ 189.05376 150.7
[M+K]+ 209.98310 138.6
[M+H-H2O]+ 154.01720 123.4
[M+HCOO]- 216.01814 146.8
[M+CH3COO]- 230.03379 144.3
[M+Na-2H]- 191.99461 137.5
[M]+ 171.01939 132.1
[M]- 171.02049 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.