CID 135742057

1201784-97-5

Structural Information

Molecular Formula
C6H4IN3O
SMILES
C1=C2C(=O)NC=NN2C=C1I
InChI
InChI=1S/C6H4IN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKey
PZMASEPEWLSQGR-UHFFFAOYSA-N
Compound name
6-iodo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.9399 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.94718 127.5
[M+Na]+ 283.92912 132.9
[M-H]- 259.93262 121.1
[M+NH4]+ 278.97372 142.3
[M+K]+ 299.90306 135.1
[M+H-H2O]+ 243.93716 117.2
[M+HCOO]- 305.93810 145.0
[M+CH3COO]- 319.95375 137.8
[M+Na-2H]- 281.91457 125.1
[M]+ 260.93935 126.1
[M]- 260.94045 126.1
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

patents stripe