CID 135426491

5012-80-6

Structural Information

Molecular Formula

C₅H₁₀N₄OS

SMILES

CC(=NNC(=S)N)C(=NO)C

InChI

InChI=1S/C5H10N4OS/c1-3(4(2)9-10)7-8-5(6)11/h10H,1-2H3,(H3,6,8,11)

InChIKey

JYFXRMZMTBRMHZ-UHFFFAOYSA-N

Compound name

(3-hydroxyiminobutan-2-ylideneamino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 174.05753 Da
Monoisotopic Mass: -0.3
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]+	175.06481	137.6
[M+Na]+	197.04675	142.2
[M-H]-	173.05025	138.7
[M+NH4]+	192.09135	156.9
[M+K]+	213.02069	141.2
[M+H-H2O]+	157.05479	130.6
[M+HCOO]-	219.05573	158.2
[M+CH3COO]-	233.07138	189.6
[M+Na-2H]-	195.03220	138.7
[M]+	174.05698	135.0
[M]-	174.05808	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe