CID 135429452

Schembl6450199

Structural Information

Molecular Formula
C21H18N4O2
SMILES
CC1=C(N=CC=C1)C2=NOC(=N2)C3=C(C=C(C=C3)NCC4=CC=CC=C4)O
InChI
InChI=1S/C21H18N4O2/c1-14-6-5-11-22-19(14)20-24-21(27-25-20)17-10-9-16(12-18(17)26)23-13-15-7-3-2-4-8-15/h2-12,23,26H,13H2,1H3
InChIKey
APVBMSJOSUJDCM-UHFFFAOYSA-N
Compound name
5-(benzylamino)-2-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

358.14297 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 185.3
[M+Na]+ 381.13219 193.6
[M-H]- 357.13569 194.3
[M+NH4]+ 376.17679 192.8
[M+K]+ 397.10613 187.5
[M+H-H2O]+ 341.14023 173.5
[M+HCOO]- 403.14117 205.4
[M+CH3COO]- 417.15682 195.1
[M+Na-2H]- 379.11764 189.2
[M]+ 358.14242 186.2
[M]- 358.14352 186.2
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