CID 162035

Benzidol

Structural Information

Molecular Formula
C17H18N2O3
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(CO)O
InChI
InChI=1S/C17H18N2O3/c20-11-14(21)12-22-17-15-8-4-5-9-16(15)19(18-17)10-13-6-2-1-3-7-13/h1-9,14,20-21H,10-12H2
InChIKey
DNRGADIEZZFWOT-UHFFFAOYSA-N
Compound name
3-(1-benzylindazol-3-yl)oxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

298.13174 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 168.1
[M+Na]+ 321.12096 175.9
[M-H]- 297.12446 170.8
[M+NH4]+ 316.16556 181.8
[M+K]+ 337.09490 170.8
[M+H-H2O]+ 281.12900 159.3
[M+HCOO]- 343.12994 187.3
[M+CH3COO]- 357.14559 178.7
[M+Na-2H]- 319.10641 172.5
[M]+ 298.13119 170.8
[M]- 298.13229 170.8
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