CID 142579

5-nitrothiophene-3-carbonitrile

Structural Information

Molecular Formula
C5H2N2O2S
SMILES
C1=C(SC=C1C#N)[N+](=O)[O-]
InChI
InChI=1S/C5H2N2O2S/c6-2-4-1-5(7(8)9)10-3-4/h1,3H
InChIKey
NACMZLGGHMPMKQ-UHFFFAOYSA-N
Compound name
5-nitrothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

153.9837 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.99098 137.7
[M+Na]+ 176.97292 148.5
[M-H]- 152.97642 142.1
[M+NH4]+ 172.01752 158.0
[M+K]+ 192.94686 142.9
[M+H-H2O]+ 136.98096 129.9
[M+HCOO]- 198.98190 156.1
[M+CH3COO]- 212.99755 180.7
[M+Na-2H]- 174.95837 141.7
[M]+ 153.98315 132.7
[M]- 153.98425 132.7
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