CID 139595812

Dtxsid701028680

Structural Information

Molecular Formula

C₁₆H₁₉N₃O₅S

SMILES

CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=O)CC(=O)O

InChI

InChI=1S/C16H19N3O5S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-25(23,24)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)

InChIKey

KSASICQOQRWULF-UHFFFAOYSA-N

Compound name

2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 365.10455 Da
Monoisotopic Mass: 1.0
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]+	366.111826	183.3
[M+Na]+	388.093768	189.7
[M-H]-	364.097274	188.0
[M+NH4]+	383.138373	194.6
[M+K]+	404.067708	187.2
[M+H-H2O]+	348.101810	175.3
[M+HCOO]-	410.102751	198.3
[M+CH3COO]-	424.118401	213.7
[M+Na-2H]-	386.079216	182.8
[M]+	365.10400142	189.1
[M]-	365.10509858	189.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.