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

26
Patents

176.96513 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.972406 133.1
[M+Na]+ 199.954348 142.2
[M-H]- 175.957854 137.4
[M+NH4]+ 194.998953 155.5
[M+K]+ 215.928288 135.2
[M+H-H2O]+ 159.962390 133.7
[M+HCOO]- 221.963331 150.7
[M+CH3COO]- 235.978981 169.7
[M+Na-2H]- 197.939796 137.2
[M]+ 176.96458142 134.9
[M]- 176.96567858 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