CID 58495

7-isopropylthioheptanamide

Structural Information

Molecular Formula

C₁₀H₂₁NOS

SMILES

CC(C)SCCCCCCC(=O)N

InChI

InChI=1S/C10H21NOS/c1-9(2)13-8-6-4-3-5-7-10(11)12/h9H,3-8H2,1-2H3,(H2,11,12)

InChIKey

RNOCVYPIICITNX-UHFFFAOYSA-N

Compound name

7-propan-2-ylsulfanylheptanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.13438 Da
Monoisotopic Mass: 2.1
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]+	204.141656	149.9
[M+Na]+	226.123598	154.3
[M-H]-	202.127104	149.0
[M+NH4]+	221.168203	168.9
[M+K]+	242.097538	152.1
[M+H-H2O]+	186.131640	143.9
[M+HCOO]-	248.132581	165.5
[M+CH3COO]-	262.148231	189.9
[M+Na-2H]-	224.109046	148.3
[M]+	203.13383142	152.3
[M]-	203.13492858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.