CID 151172

Cariporide

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃S

SMILES

CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)C

InChI

InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)

InChIKey

IWXNYAIICFKCTM-UHFFFAOYSA-N

Compound name

N-(diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 435
References: 2532
Patents: 283.09906 Da
Monoisotopic Mass: 1.2
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]+	284.106336	163.5
[M+Na]+	306.088278	169.4
[M-H]-	282.091784	167.6
[M+NH4]+	301.132883	178.9
[M+K]+	322.062218	166.9
[M+H-H2O]+	266.096320	156.4
[M+HCOO]-	328.097261	181.4
[M+CH3COO]-	342.112911	207.5
[M+Na-2H]-	304.073726	162.9
[M]+	283.09851142	163.7
[M]-	283.09960858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe