CID 220186

2-chloro-3-nitrothiophene

Structural Information

Molecular Formula
C4H2ClNO2S
SMILES
C1=CSC(=C1[N+](=O)[O-])Cl
InChI
InChI=1S/C4H2ClNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
InChIKey
OFPRGOSJWUNETN-UHFFFAOYSA-N
Compound name
2-chloro-3-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

162.94948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.95676 128.3
[M+Na]+ 185.93870 137.9
[M-H]- 161.94220 132.8
[M+NH4]+ 180.98330 151.3
[M+K]+ 201.91264 131.1
[M+H-H2O]+ 145.94674 129.1
[M+HCOO]- 207.94768 146.2
[M+CH3COO]- 221.96333 166.7
[M+Na-2H]- 183.92415 132.9
[M]+ 162.94893 129.7
[M]- 162.95003 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe