CID 2816686

93299-87-7

Structural Information

Molecular Formula

C₁₅H₁₁N₃S

SMILES

C1C2=NN=C(N2C3=CC=CC=C3S1)C4=CC=CC=C4

InChI

InChI=1S/C15H11N3S/c1-2-6-11(7-3-1)15-17-16-14-10-19-13-9-5-4-8-12(13)18(14)15/h1-9H,10H2

InChIKey

WQARVURHVSYYCZ-UHFFFAOYSA-N

Compound name

1-phenyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 265.06738 Da
Monoisotopic Mass: 2.9
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]+	266.074656	156.6
[M+Na]+	288.056598	167.6
[M-H]-	264.060104	161.6
[M+NH4]+	283.101203	173.7
[M+K]+	304.030538	161.3
[M+H-H2O]+	248.064640	148.2
[M+HCOO]-	310.065581	171.2
[M+CH3COO]-	324.081231	168.6
[M+Na-2H]-	286.042046	162.0
[M]+	265.06683142	157.9
[M]-	265.06792858	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.