CID 3038451

Urea, 1-hexanoyl-2-thio-

Structural Information

Molecular Formula

C₇H₁₄N₂OS

SMILES

CCCCCC(=O)NC(=S)N

InChI

InChI=1S/C7H14N2OS/c1-2-3-4-5-6(10)9-7(8)11/h2-5H2,1H3,(H3,8,9,10,11)

InChIKey

YNRXRRMQCMANTF-UHFFFAOYSA-N

Compound name

N-carbamothioylhexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 174.08269 Da
Monoisotopic Mass: 1.8
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]+	175.089966	139.8
[M+Na]+	197.071908	144.8
[M-H]-	173.075414	139.3
[M+NH4]+	192.116513	159.5
[M+K]+	213.045848	142.7
[M+H-H2O]+	157.079950	133.8
[M+HCOO]-	219.080891	157.4
[M+CH3COO]-	233.096541	183.5
[M+Na-2H]-	195.057356	139.9
[M]+	174.08214142	139.2
[M]-	174.08323858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe