CID 2761296

3-cyano-1-butyl-2-methylisothiourea

Structural Information

Molecular Formula

C₇H₁₃N₃S

SMILES

CCCCN=C(NC#N)SC

InChI

InChI=1S/C7H13N3S/c1-3-4-5-9-7(11-2)10-6-8/h3-5H2,1-2H3,(H,9,10)

InChIKey

DLRNKOGRAMLADX-UHFFFAOYSA-N

Compound name

methyl N'-butyl-N-cyanocarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 171.08302 Da
Monoisotopic Mass: 1.9
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]+	172.09030	140.0
[M+Na]+	194.07224	147.6
[M-H]-	170.07574	142.4
[M+NH4]+	189.11684	159.1
[M+K]+	210.04618	147.2
[M+H-H2O]+	154.08028	127.5
[M+HCOO]-	216.08122	157.0
[M+CH3COO]-	230.09687	197.3
[M+Na-2H]-	192.05769	142.8
[M]+	171.08247	137.2
[M]-	171.08357	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe