CID 2795028

53243-22-4

Structural Information

Molecular Formula

C₅H₁₂N₂S

SMILES

CC(C)(C)SC(=N)N

InChI

InChI=1S/C5H12N2S/c1-5(2,3)8-4(6)7/h1-3H3,(H3,6,7)

InChIKey

HQYFXUNMHLTGCN-UHFFFAOYSA-N

Compound name

tert-butyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 132.07211 Da
Monoisotopic Mass: 1.2
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]+	133.07939	128.5
[M+Na]+	155.06133	135.0
[M-H]-	131.06483	128.7
[M+NH4]+	150.10593	150.3
[M+K]+	171.03527	133.5
[M+H-H2O]+	115.06937	123.7
[M+HCOO]-	177.07031	145.9
[M+CH3COO]-	191.08596	175.8
[M+Na-2H]-	153.04678	131.4
[M]+	132.07156	126.7
[M]-	132.07266	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe