CID 2777461

81321-10-0

Structural Information

Molecular Formula

C₇H₅NO₂S₂

SMILES

COC(=O)C1=C(C=CS1)N=C=S

InChI

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

InChIKey

RKBLURUDWDTMOB-UHFFFAOYSA-N

Compound name

methyl 3-isothiocyanatothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
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]+	199.983446	140.4
[M+Na]+	221.965388	150.0
[M-H]-	197.968894	145.9
[M+NH4]+	217.009993	162.6
[M+K]+	237.939328	146.7
[M+H-H2O]+	181.973430	134.8
[M+HCOO]-	243.974371	157.4
[M+CH3COO]-	257.990021	183.5
[M+Na-2H]-	219.950836	140.6
[M]+	198.97562142	144.8
[M]-	198.97671858	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe