CID 513244

Schembl754396

Structural Information

Molecular Formula
C19H14FN3O4
SMILES
CN1C(=NC=N1)C2=C(C(=O)C3=C(O2)C=CC=C3OCC4=CC=C(C=C4)F)O
InChI
InChI=1S/C19H14FN3O4/c1-23-19(21-10-22-23)18-17(25)16(24)15-13(3-2-4-14(15)27-18)26-9-11-5-7-12(20)8-6-11/h2-8,10,25H,9H2,1H3
InChIKey
BBLDVYQQSNXHQY-UHFFFAOYSA-N
Compound name
5-[(4-fluorophenyl)methoxy]-3-hydroxy-2-(2-methyl-1,2,4-triazol-3-yl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

367.09683 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.10411 184.6
[M+Na]+ 390.08605 197.3
[M-H]- 366.08955 191.4
[M+NH4]+ 385.13065 193.8
[M+K]+ 406.05999 191.9
[M+H-H2O]+ 350.09409 173.2
[M+HCOO]- 412.09503 203.5
[M+CH3COO]- 426.11068 195.7
[M+Na-2H]- 388.07150 188.1
[M]+ 367.09628 190.1
[M]- 367.09738 190.1
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