CID 3034968

3-diethylaminopropylisothiourea

Structural Information

Molecular Formula

C₈H₁₉N₃S

SMILES

CCN(CC)CCCNC(=S)N

InChI

InChI=1S/C8H19N3S/c1-3-11(4-2)7-5-6-10-8(9)12/h3-7H2,1-2H3,(H3,9,10,12)

InChIKey

MZTUVEBFKDPDHC-UHFFFAOYSA-N

Compound name

3-(diethylamino)propylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 189.12997 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]+	190.13725	145.0
[M+Na]+	212.11919	148.9
[M-H]-	188.12269	145.6
[M+NH4]+	207.16379	164.4
[M+K]+	228.09313	147.5
[M+H-H2O]+	172.12723	138.0
[M+HCOO]-	234.12817	164.2
[M+CH3COO]-	248.14382	193.7
[M+Na-2H]-	210.10464	145.4
[M]+	189.12942	145.2
[M]-	189.13052	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe