CID 13947

Heptolamide

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCCC2

InChI

InChI=1S/C15H22N2O3S/c1-12-8-10-14(11-9-12)21(19,20)17-15(18)16-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,16,17,18)

InChIKey

QCCIACYFEQKAMZ-UHFFFAOYSA-N

Compound name

1-cycloheptyl-3-(4-methylphenyl)sulfonylurea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 69
Patents: 310.1351 Da
Monoisotopic Mass: 3.4
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]+	311.142376	171.5
[M+Na]+	333.124318	172.4
[M-H]-	309.127824	177.7
[M+NH4]+	328.168923	184.3
[M+K]+	349.098258	174.6
[M+H-H2O]+	293.132360	164.4
[M+HCOO]-	355.133301	185.9
[M+CH3COO]-	369.148951	205.0
[M+Na-2H]-	331.109766	172.8
[M]+	310.13455142	165.5
[M]-	310.13564858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe