CID 16073037

Schembl7083136

Structural Information

Molecular Formula
C16H13FN4O2
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C2=NC=NN2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN4O2/c17-12-5-3-11(4-6-12)9-21-7-1-2-13(21)14(22)8-15(23)16-18-10-19-20-16/h1-7,10H,8-9H2,(H,18,19,20)
InChIKey
UKBVUQLEMVPICY-UHFFFAOYSA-N
Compound name
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

312.10226 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10954 167.9
[M+Na]+ 335.09148 176.7
[M-H]- 311.09498 171.2
[M+NH4]+ 330.13608 179.3
[M+K]+ 351.06542 171.2
[M+H-H2O]+ 295.09952 156.8
[M+HCOO]- 357.10046 186.8
[M+CH3COO]- 371.11611 178.3
[M+Na-2H]- 333.07693 168.0
[M]+ 312.10171 168.4
[M]- 312.10281 168.4
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