CID 138031204

2249490-80-8

Structural Information

Molecular Formula

C₁₉H₁₇FN₄O₃S

SMILES

C1CN2C(=NN=C2CC3=CC=CC=C3)CN1C(=O)C4=CC=C(C=C4)S(=O)(=O)F

InChI

InChI=1S/C19H17FN4O3S/c20-28(26,27)16-8-6-15(7-9-16)19(25)23-10-11-24-17(21-22-18(24)13-23)12-14-4-2-1-3-5-14/h1-9H,10-13H2

InChIKey

VWNXWQTVWRECQE-UHFFFAOYSA-N

Compound name

4-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)benzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.10052 Da
Monoisotopic Mass: 1.9
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]+	401.107796	192.9
[M+Na]+	423.089738	201.5
[M-H]-	399.093244	197.2
[M+NH4]+	418.134343	201.2
[M+K]+	439.063678	195.1
[M+H-H2O]+	383.097780	182.1
[M+HCOO]-	445.098721	202.0
[M+CH3COO]-	459.114371	201.1
[M+Na-2H]-	421.075186	193.6
[M]+	400.09997142	193.3
[M]-	400.10106858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.