CID 492687

Chembl210094

Structural Information

Molecular Formula
C15H12FN5O2
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C2=NNN=N2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C15H12FN5O2/c16-11-5-3-10(4-6-11)9-21-7-1-2-12(21)13(22)8-14(23)15-17-19-20-18-15/h1-7H,8-9H2,(H,17,18,19,20)
InChIKey
HTELGFCQKUUNOW-UHFFFAOYSA-N
Compound name
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(2H-tetrazol-5-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

313.0975 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10478 167.1
[M+Na]+ 336.08672 176.3
[M-H]- 312.09022 169.3
[M+NH4]+ 331.13132 177.1
[M+K]+ 352.06066 170.8
[M+H-H2O]+ 296.09476 155.5
[M+HCOO]- 358.09570 185.0
[M+CH3COO]- 372.11135 177.2
[M+Na-2H]- 334.07217 167.6
[M]+ 313.09695 167.7
[M]- 313.09805 167.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe