CID 5227

Skf-91488

Structural Information

Molecular Formula

C₇H₁₇N₃S

SMILES

CN(C)CCCCSC(=N)N

InChI

InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

InChIKey

UFYJLJINUGVUHO-UHFFFAOYSA-N

Compound name

4-(dimethylamino)butyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 34
References: 27
Patents: 175.11432 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]+	176.12160	140.6
[M+Na]+	198.10354	144.9
[M-H]-	174.10704	141.4
[M+NH4]+	193.14814	160.6
[M+K]+	214.07748	143.8
[M+H-H2O]+	158.11158	133.9
[M+HCOO]-	220.11252	160.2
[M+CH3COO]-	234.12817	190.7
[M+Na-2H]-	196.08899	141.5
[M]+	175.11377	140.5
[M]-	175.11487	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe