CID 2759916

126637-07-8

Structural Information

Molecular Formula

C₇H₅NO₂S₂

SMILES

COC(=O)C1=C(SC=C1)N=C=S

InChI

InChI=1S/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3

InChIKey

YTIYSXJOPAFQPW-UHFFFAOYSA-N

Compound name

methyl 2-isothiocyanatothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 198.97617 Da
Monoisotopic Mass: 3.2
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]+	199.98345	142.9
[M+Na]+	221.96539	152.2
[M+NH4]+	217.00999	151.2
[M+K]+	237.93933	144.6
[M-H]-	197.96889	144.5
[M+Na-2H]-	219.95084	146.4
[M]+	198.97562	145.4
[M]-	198.97672	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe