CID 2737612

104366-23-6

Structural Information

Molecular Formula

C₆H₃ClN₂OS

SMILES

C(=O)C1=C(C(=C(S1)N)C#N)Cl

InChI

InChI=1S/C6H3ClN2OS/c7-5-3(1-8)6(9)11-4(5)2-10/h2H,9H2

InChIKey

XIZSUYSWKGAOCN-UHFFFAOYSA-N

Compound name

2-amino-4-chloro-5-formylthiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 185.96545 Da
Monoisotopic Mass: 1.9
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]+	186.97273	141.7
[M+Na]+	208.95467	155.2
[M-H]-	184.95817	146.4
[M+NH4]+	203.99927	162.7
[M+K]+	224.92861	150.7
[M+H-H2O]+	168.96271	131.3
[M+HCOO]-	230.96365	155.6
[M+CH3COO]-	244.97930	192.3
[M+Na-2H]-	206.94012	142.4
[M]+	185.96490	140.0
[M]-	185.96600	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe