CID 11866

2-nitrothiophene

Structural Information

Molecular Formula
C4H3NO2S
SMILES
C1=CSC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H
InChIKey
JIZRGGUCOQKGQD-UHFFFAOYSA-N
Compound name
2-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

33
References

4950
Patents

128.98845 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.995726 121.4
[M+Na]+ 151.977668 129.9
[M-H]- 127.981174 125.8
[M+NH4]+ 147.022273 144.8
[M+K]+ 167.951608 124.8
[M+H-H2O]+ 111.985710 121.0
[M+HCOO]- 173.986651 144.0
[M+CH3COO]- 188.002301 161.7
[M+Na-2H]- 149.963116 127.3
[M]+ 128.98790142 120.8
[M]- 128.98899858 120.8
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