CID 13275558

5-nitrothiophene-3-carbonyl chloride

Structural Information

Molecular Formula
C5H2ClNO3S
SMILES
C1=C(SC=C1C(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C5H2ClNO3S/c6-5(8)3-1-4(7(9)10)11-2-3/h1-2H
InChIKey
KXGBCXFSXKOCKE-UHFFFAOYSA-N
Compound name
5-nitrothiophene-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

190.9444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.951676 135.4
[M+Na]+ 213.933618 144.3
[M-H]- 189.937124 139.8
[M+NH4]+ 208.978223 157.0
[M+K]+ 229.907558 137.5
[M+H-H2O]+ 173.941660 136.0
[M+HCOO]- 235.942601 152.3
[M+CH3COO]- 249.958251 171.3
[M+Na-2H]- 211.919066 138.7
[M]+ 190.94385142 137.2
[M]- 190.94494858 137.2
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

patents stripe