CID 13205564

57800-76-7

Structural Information

Molecular Formula

C₆H₄ClNO₄S

SMILES

COC(=O)C1=CC(=C(S1)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H4ClNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3

InChIKey

IJSXVHIIYIMVTM-UHFFFAOYSA-N

Compound name

methyl 5-chloro-4-nitrothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 220.95496 Da
Monoisotopic Mass: 2.6
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]+	221.962236	142.4
[M+Na]+	243.944178	151.6
[M-H]-	219.947684	147.0
[M+NH4]+	238.988783	163.1
[M+K]+	259.918118	145.0
[M+H-H2O]+	203.952220	143.1
[M+HCOO]-	265.953161	159.3
[M+CH3COO]-	279.968811	176.7
[M+Na-2H]-	241.929626	145.0
[M]+	220.95441142	146.3
[M]-	220.95550858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe