CID 457009

Isobzfuran ph triaz deriv.

Structural Information

Molecular Formula
C17H14ClN3O2
SMILES
C1=CC=C2C(=C1)C(OC2(CN3C=NC=N3)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C17H14ClN3O2/c18-13-7-5-12(6-8-13)17(9-21-11-19-10-20-21)15-4-2-1-3-14(15)16(22)23-17/h1-8,10-11,16,22H,9H2
InChIKey
SRWHPWFUWXNUSV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)-1H-2-benzofuran-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

327.07745 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08473 173.1
[M+Na]+ 350.06667 183.8
[M-H]- 326.07017 179.9
[M+NH4]+ 345.11127 188.1
[M+K]+ 366.04061 178.2
[M+H-H2O]+ 310.07471 163.8
[M+HCOO]- 372.07565 187.0
[M+CH3COO]- 386.09130 184.4
[M+Na-2H]- 348.05212 175.9
[M]+ 327.07690 176.2
[M]- 327.07800 176.2
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