CID 135461982

4-(1-allyl-7-(trifluoromethyl)-1h-indazol-3-yl)benzene-1,3-diol

Structural Information

Molecular Formula
C17H13F3N2O2
SMILES
C=CCN1C2=C(C=CC=C2C(F)(F)F)C(=N1)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKey
ZDUDMCQPFKPISO-UHFFFAOYSA-N
Compound name
4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

40
Patents

334.09293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10021 175.2
[M+Na]+ 357.08215 187.2
[M-H]- 333.08565 175.3
[M+NH4]+ 352.12675 188.5
[M+K]+ 373.05609 179.5
[M+H-H2O]+ 317.09019 165.2
[M+HCOO]- 379.09113 190.5
[M+CH3COO]- 393.10678 205.7
[M+Na-2H]- 355.06760 177.5
[M]+ 334.09238 174.0
[M]- 334.09348 174.0
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