CID 238234

Dtxsid101295738

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CC(=CC1=CC=CS1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2S/c1-6(8(9)10)5-7-3-2-4-11-7/h2-5H,1H3
InChIKey
HMPLFCAOIJOKGX-UHFFFAOYSA-N
Compound name
2-(2-nitroprop-1-enyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

169.01974 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 132.8
[M+Na]+ 192.00896 143.7
[M+NH4]+ 187.05356 141.7
[M+K]+ 207.98290 140.5
[M-H]- 168.01246 135.4
[M+Na-2H]- 189.99441 137.6
[M]+ 169.01919 135.3
[M]- 169.02029 135.3
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