CID 34282

Itf 636

Structural Information

Molecular Formula
C25H24N2O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OCC4=CC=CC=C4
InChI
InChI=1S/C25H24N2O3/c1-2-3-17-29-25(28)20-13-15-21(16-14-20)27-23-12-8-7-11-22(23)24(26-27)30-18-19-9-5-4-6-10-19/h4-16H,2-3,17-18H2,1H3
InChIKey
KFHOWWCLCYDJJC-UHFFFAOYSA-N
Compound name
butyl 4-(3-phenylmethoxyindazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.17868 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18596 198.9
[M+Na]+ 423.16790 206.3
[M-H]- 399.17140 206.9
[M+NH4]+ 418.21250 209.2
[M+K]+ 439.14184 200.0
[M+H-H2O]+ 383.17594 187.3
[M+HCOO]- 445.17688 219.5
[M+CH3COO]- 459.19253 208.3
[M+Na-2H]- 421.15335 201.0
[M]+ 400.17813 204.5
[M]- 400.17923 204.5
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