CID 3034715

Octahydro-2h-cyclopentapyrimidine-2-thione

Structural Information

Molecular Formula

C₇H₁₂N₂S

SMILES

C1CC2CNC(=S)NC2C1

InChI

InChI=1S/C7H12N2S/c10-7-8-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)

InChIKey

LTPWXPXNKXNETK-UHFFFAOYSA-N

Compound name

1,3,4,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 156.07211 Da
Monoisotopic Mass: 0.9
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]+	157.079386	133.1
[M+Na]+	179.061328	139.8
[M-H]-	155.064834	131.5
[M+NH4]+	174.105933	153.5
[M+K]+	195.035268	135.6
[M+H-H2O]+	139.069370	127.7
[M+HCOO]-	201.070311	142.8
[M+CH3COO]-	215.085961	144.1
[M+Na-2H]-	177.046776	134.0
[M]+	156.07156142	125.8
[M]-	156.07265858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe