CID 3726934

3-(azepane-1-sulfonyl)-4-methylaniline

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₂S

SMILES

CC1=C(C=C(C=C1)N)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C13H20N2O2S/c1-11-6-7-12(14)10-13(11)18(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3

InChIKey

LECBCBTZDOXMQW-UHFFFAOYSA-N

Compound name

3-(azepan-1-ylsulfonyl)-4-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 268.12454 Da
Monoisotopic Mass: 2.0
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]+	269.131816	160.6
[M+Na]+	291.113758	164.2
[M-H]-	267.117264	165.8
[M+NH4]+	286.158363	174.3
[M+K]+	307.087698	165.6
[M+H-H2O]+	251.121800	153.2
[M+HCOO]-	313.122741	173.5
[M+CH3COO]-	327.138391	196.8
[M+Na-2H]-	289.099206	161.5
[M]+	268.12399142	154.6
[M]-	268.12508858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe