CID 147645

36410-81-8

Structural Information

Molecular Formula

C₁₀H₁₇N₂OS

SMILES

CC1(CC(CC(N1[O])(C)C)N=C=S)C

InChI

InChI=1S/C10H17N2OS/c1-9(2)5-8(11-7-14)6-10(3,4)12(9)13/h8H,5-6H2,1-4H3

InChIKey

BKENZAFIBRCMKD-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 213.10616 Da
Monoisotopic Mass: 2.9
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]+	214.11344	141.4
[M+Na]+	236.09538	149.8
[M-H]-	212.09888	145.2
[M+NH4]+	231.13998	164.2
[M+K]+	252.06932	148.3
[M+H-H2O]+	196.10342	136.9
[M+HCOO]-	258.10436	157.7
[M+CH3COO]-	272.12001	191.6
[M+Na-2H]-	234.08083	145.1
[M]+	213.10561	143.2
[M]-	213.10671	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe