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: 33
Patents: 366.07867 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	367.085946	182.9
[M+Na]+	389.067888	194.9
[M-H]-	365.071394	188.9
[M+NH4]+	384.112493	192.6
[M+K]+	405.041828	187.5
[M+H-H2O]+	349.075930	173.4
[M+HCOO]-	411.076871	197.5
[M+CH3COO]-	425.092521	193.3
[M+Na-2H]-	387.053336	185.5
[M]+	366.07812142	188.0
[M]-	366.07921858	188.0

Literature stripe

literature stripe

Patent stripe

patents stripe