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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.96224 142.4
[M+Na]+ 243.94418 151.6
[M-H]- 219.94768 147.0
[M+NH4]+ 238.98878 163.1
[M+K]+ 259.91812 145.0
[M+H-H2O]+ 203.95222 143.1
[M+HCOO]- 265.95316 159.3
[M+CH3COO]- 279.96881 176.7
[M+Na-2H]- 241.92963 145.0
[M]+ 220.95441 146.3
[M]- 220.95551 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.