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

16
Patents

190.9444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.95168 135.4
[M+Na]+ 213.93362 144.3
[M-H]- 189.93712 139.8
[M+NH4]+ 208.97822 157.0
[M+K]+ 229.90756 137.5
[M+H-H2O]+ 173.94166 136.0
[M+HCOO]- 235.94260 152.3
[M+CH3COO]- 249.95825 171.3
[M+Na-2H]- 211.91907 138.7
[M]+ 190.94385 137.2
[M]- 190.94495 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