CID 3361512

54606-39-2

Structural Information

Molecular Formula
C14H11N3O2
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=CO3)N
InChI
InChI=1S/C14H11N3O2/c15-14-11(13(18)12-7-4-8-19-12)9-16-17(14)10-5-2-1-3-6-10/h1-9H,15H2
InChIKey
HYMLFGQCRDVJHP-UHFFFAOYSA-N
Compound name
(5-amino-1-phenylpyrazol-4-yl)-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08513 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 153.6
[M+Na]+ 276.07435 163.1
[M-H]- 252.07785 162.5
[M+NH4]+ 271.11895 169.3
[M+K]+ 292.04829 160.3
[M+H-H2O]+ 236.08239 145.1
[M+HCOO]- 298.08333 178.8
[M+CH3COO]- 312.09898 167.0
[M+Na-2H]- 274.05980 157.1
[M]+ 253.08458 155.5
[M]- 253.08568 155.5
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

No patent data available for this compound.