CID 15294717

1042449-40-0

Structural Information

Molecular Formula

C₆H₁₁N₃S

SMILES

C1=C(NC(=S)N1)CCCN

InChI

InChI=1S/C6H11N3S/c7-3-1-2-5-4-8-6(10)9-5/h4H,1-3,7H2,(H2,8,9,10)

InChIKey

YJAIDQCCHCWHSO-UHFFFAOYSA-N

Compound name

4-(3-aminopropyl)-1,3-dihydroimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 157.06737 Da
Monoisotopic Mass: -0.6
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]+	158.074646	131.5
[M+Na]+	180.056588	140.2
[M-H]-	156.060094	129.8
[M+NH4]+	175.101193	150.6
[M+K]+	196.030528	135.3
[M+H-H2O]+	140.064630	125.3
[M+HCOO]-	202.065571	147.5
[M+CH3COO]-	216.081221	170.9
[M+Na-2H]-	178.042036	133.0
[M]+	157.06682142	128.5
[M]-	157.06791858	128.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe