CID 120280

Penthiazole

Structural Information

Molecular Formula

SMILES

C1CNCSC1

InChI

InChI=1S/C4H9NS/c1-2-5-4-6-3-1/h5H,1-4H2

InChIKey

HOQOADCYROWGQA-UHFFFAOYSA-N

Compound name

1,3-thiazinane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2540
Patents: 103.04557 Da
Monoisotopic Mass: 0.7
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]+	104.052846	118.0
[M+Na]+	126.034788	123.4
[M-H]-	102.038294	118.2
[M+NH4]+	121.079393	139.2
[M+K]+	142.008728	121.8
[M+H-H2O]+	86.042830	112.5
[M+HCOO]-	148.043771	131.8
[M+CH3COO]-	162.059421	160.2
[M+Na-2H]-	124.020236	122.5
[M]+	103.04502142	112.3
[M]-	103.04611858	112.3

Literature stripe

literature stripe

Patent stripe

patents stripe