CID 30388

Itf 638

Structural Information

Molecular Formula
C19H20N2O3
SMILES
CCCCOC(=O)C1=CC=C(C=C1)N2C3=CC=CC=C3C(=N2)OC
InChI
InChI=1S/C19H20N2O3/c1-3-4-13-24-19(22)14-9-11-15(12-10-14)21-17-8-6-5-7-16(17)18(20-21)23-2/h5-12H,3-4,13H2,1-2H3
InChIKey
LYGMPMRHVUJMFC-UHFFFAOYSA-N
Compound name
butyl 4-(3-methoxyindazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15468 177.0
[M+Na]+ 347.13662 186.1
[M-H]- 323.14012 182.5
[M+NH4]+ 342.18122 191.4
[M+K]+ 363.11056 181.7
[M+H-H2O]+ 307.14466 167.6
[M+HCOO]- 369.14560 198.7
[M+CH3COO]- 383.16125 208.4
[M+Na-2H]- 345.12207 180.3
[M]+ 324.14685 183.7
[M]- 324.14795 183.7
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