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
2
Annotation Hits

33
References

4914
Patents

128.98845 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.99573 121.4
[M+Na]+ 151.97767 129.9
[M-H]- 127.98117 125.8
[M+NH4]+ 147.02227 144.8
[M+K]+ 167.95161 124.8
[M+H-H2O]+ 111.98571 121.0
[M+HCOO]- 173.98665 144.0
[M+CH3COO]- 188.00230 161.7
[M+Na-2H]- 149.96312 127.3
[M]+ 128.98790 120.8
[M]- 128.98900 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.