CID 136043286

1198475-34-1

Structural Information

Molecular Formula
C6H4ClN3O
SMILES
C1=C2C(=O)NC=NN2C=C1Cl
InChI
InChI=1S/C6H4ClN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKey
JGCFLHOSBGDGHT-UHFFFAOYSA-N
Compound name
6-chloro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

169.00429 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.011566 127.8
[M+Na]+ 191.993508 141.3
[M-H]- 167.997014 128.0
[M+NH4]+ 187.038113 147.7
[M+K]+ 207.967448 136.2
[M+H-H2O]+ 152.001550 121.2
[M+HCOO]- 214.002491 145.6
[M+CH3COO]- 228.018141 142.1
[M+Na-2H]- 189.978956 136.5
[M]+ 169.00374142 130.5
[M]- 169.00483858 130.5
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

patents stripe