CID 135413524

Bof-4272

Structural Information

Molecular Formula
C18H14N4O3S
SMILES
COC1=C(C=CC(=C1)C2=C3N=CNC(=O)N3N=C2)S(=O)C4=CC=CC=C4
InChI
InChI=1S/C18H14N4O3S/c1-25-15-9-12(14-10-21-22-17(14)19-11-20-18(22)23)7-8-16(15)26(24)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,23)
InChIKey
VEJLWJSERUNEJY-UHFFFAOYSA-N
Compound name
8-[4-(benzenesulfinyl)-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

56
Patents

366.07867 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.08595 182.9
[M+Na]+ 389.06789 194.9
[M-H]- 365.07139 188.9
[M+NH4]+ 384.11249 192.6
[M+K]+ 405.04183 187.5
[M+H-H2O]+ 349.07593 173.4
[M+HCOO]- 411.07687 197.5
[M+CH3COO]- 425.09252 193.3
[M+Na-2H]- 387.05334 185.5
[M]+ 366.07812 188.0
[M]- 366.07922 188.0
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