CID 135949826

1-(3-bromophenyl)-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C8H6BrN3O
SMILES
C1=CC(=CC(=C1)Br)N2C(=O)NC=N2
InChI
InChI=1S/C8H6BrN3O/c9-6-2-1-3-7(4-6)12-8(13)10-5-11-12/h1-5H,(H,10,11,13)
InChIKey
UCGGXHGJXGAQOU-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.96942 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.97670 138.9
[M+Na]+ 261.95864 152.7
[M-H]- 237.96214 144.0
[M+NH4]+ 257.00324 157.7
[M+K]+ 277.93258 140.8
[M+H-H2O]+ 221.96668 137.8
[M+HCOO]- 283.96762 158.9
[M+CH3COO]- 297.98327 154.0
[M+Na-2H]- 259.94409 146.8
[M]+ 238.96887 156.7
[M]- 238.96997 156.7
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.