CID 12583137

2-(chloromethyl)-5-nitrothiophene

Structural Information

Molecular Formula

C₅H₄ClNO₂S

SMILES

C1=C(SC(=C1)[N+](=O)[O-])CCl

InChI

InChI=1S/C5H4ClNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2

InChIKey

KHXIFJKSANMLQD-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-nitrothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 176.96513 Da
Monoisotopic Mass: 2.2
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]+	177.97241	129.9
[M+Na]+	199.95435	142.6
[M+NH4]+	194.99895	139.6
[M+K]+	215.92829	138.5
[M-H]-	175.95785	133.0
[M+Na-2H]-	197.93980	135.4
[M]+	176.96458	133.2
[M]-	176.96568	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe