CID 135452703

1078-59-7

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2
InChI
InChI=1S/C9H9N3O/c13-9-10-8(11-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKey
BWVIJZMNBPNLNG-UHFFFAOYSA-N
Compound name
3-benzyl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

175.07455 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 136.6
[M+Na]+ 198.06377 149.6
[M+NH4]+ 193.10837 143.6
[M+K]+ 214.03771 145.4
[M-H]- 174.06727 137.5
[M+Na-2H]- 196.04922 144.2
[M]+ 175.07400 138.5
[M]- 175.07510 138.5
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