CID 31657

Caswell no. 561a

Structural Information

Molecular Formula

C₇H₁₃N₃O₃S

SMILES

CNC(=O)ON=C(C(=O)N(C)C)SC

InChI

InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)

InChIKey

KZAUOCCYDRDERY-UHFFFAOYSA-N

Compound name

methyl 2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 128
References: 41881
Patents: 219.06776 Da
Monoisotopic Mass: -0.5
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]+	220.07504	149.5
[M+Na]+	242.05698	154.3
[M-H]-	218.06048	152.6
[M+NH4]+	237.10158	168.6
[M+K]+	258.03092	155.7
[M+H-H2O]+	202.06502	142.4
[M+HCOO]-	264.06596	170.4
[M+CH3COO]-	278.08161	196.7
[M+Na-2H]-	240.04243	150.0
[M]+	219.06721	153.5
[M]-	219.06831	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe