CID 121552611

(2,2,2-trifluoroethoxy)carbothioamide

Structural Information

Molecular Formula

C₃H₄F₃NOS

SMILES

C(C(F)(F)F)OC(=S)N

InChI

InChI=1S/C3H4F3NOS/c4-3(5,6)1-8-2(7)9/h1H2,(H2,7,9)

InChIKey

HJOXTYQZLLNVIC-UHFFFAOYSA-N

Compound name

O-(2,2,2-trifluoroethyl) carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 158.99657 Da
Monoisotopic Mass: 1.3
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]+	160.00385	124.6
[M+Na]+	181.98579	132.6
[M-H]-	157.98929	120.9
[M+NH4]+	177.03039	145.2
[M+K]+	197.95973	131.0
[M+H-H2O]+	141.99383	117.4
[M+HCOO]-	203.99477	138.8
[M+CH3COO]-	218.01042	175.2
[M+Na-2H]-	179.97124	126.6
[M]+	158.99602	120.7
[M]-	158.99712	120.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe