CID 687329

2-(2-nitrovinyl)thiophene

Structural Information

Molecular Formula
C6H5NO2S
SMILES
C1=CSC(=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3+
InChIKey
UTPOWFFIBWOQRK-ONEGZZNKSA-N
Compound name
2-[(E)-2-nitroethenyl]thiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

172
Patents

155.0041 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.011376 130.4
[M+Na]+ 177.993318 138.4
[M-H]- 153.996824 134.6
[M+NH4]+ 173.037923 152.8
[M+K]+ 193.967258 132.2
[M+H-H2O]+ 138.001360 129.7
[M+HCOO]- 200.002301 152.6
[M+CH3COO]- 214.017951 166.0
[M+Na-2H]- 175.978766 135.2
[M]+ 155.00355142 129.7
[M]- 155.00464858 129.7
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