CID 12414084

5-nitrobenzo[b]thiophene

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC2=C(C=CS2)C=C1[N+](=O)[O-]
InChI
InChI=1S/C8H5NO2S/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5H
InChIKey
NOVKHIQVXQKSRL-UHFFFAOYSA-N
Compound name
5-nitro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

179.0041 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.01138 129.6
[M+Na]+ 201.99332 143.8
[M+NH4]+ 197.03792 140.1
[M+K]+ 217.96726 139.3
[M-H]- 177.99682 134.1
[M+Na-2H]- 199.97877 137.0
[M]+ 179.00355 133.3
[M]- 179.00465 133.3
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