CID 12583137

2-(chloromethyl)-5-nitrothiophene

Structural Information

Molecular Formula
C5H4ClNO2S
SMILES
C1=C(SC(=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C5H4ClNO2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
InChIKey
KHXIFJKSANMLQD-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

176.96513 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.97241 133.1
[M+Na]+ 199.95435 142.2
[M-H]- 175.95785 137.4
[M+NH4]+ 194.99895 155.5
[M+K]+ 215.92829 135.2
[M+H-H2O]+ 159.96239 133.7
[M+HCOO]- 221.96333 150.7
[M+CH3COO]- 235.97898 169.7
[M+Na-2H]- 197.93980 137.2
[M]+ 176.96458 134.9
[M]- 176.96568 134.9
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