CID 388867

Nsc684060

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2N3C=CC=C3
InChI
InChI=1S/C12H10N4O/c17-12-14-13-11(10-6-2-1-3-7-10)16(12)15-8-4-5-9-15/h1-9H,(H,14,17)
InChIKey
WRTUXDZNZDHHAK-UHFFFAOYSA-N
Compound name
3-phenyl-4-pyrrol-1-yl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08546 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 146.2
[M+Na]+ 249.07468 157.4
[M-H]- 225.07818 151.0
[M+NH4]+ 244.11928 161.6
[M+K]+ 265.04862 152.2
[M+H-H2O]+ 209.08272 136.6
[M+HCOO]- 271.08366 169.1
[M+CH3COO]- 285.09931 159.2
[M+Na-2H]- 247.06013 150.9
[M]+ 226.08491 146.8
[M]- 226.08601 146.8
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.