CID 2823015

Maybridge3_003955

Structural Information

Molecular Formula
C17H16N4O2
SMILES
C1CN(CCN1C2=CC=CC=C2)C(=O)C3=CC4=NON=C4C=C3
InChI
InChI=1S/C17H16N4O2/c22-17(13-6-7-15-16(12-13)19-23-18-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKey
WKQIURCABCBPLX-UHFFFAOYSA-N
Compound name
2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

308.12732 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.134596 170.9
[M+Na]+ 331.116538 178.6
[M-H]- 307.120044 176.6
[M+NH4]+ 326.161143 180.7
[M+K]+ 347.090478 174.2
[M+H-H2O]+ 291.124580 159.2
[M+HCOO]- 353.125521 186.3
[M+CH3COO]- 367.141171 180.8
[M+Na-2H]- 329.101986 175.1
[M]+ 308.12677142 169.6
[M]- 308.12786858 169.6
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