CID 28520

3-nitrobenzo[b]thiophene

Structural Information

Molecular Formula
C8H5NO2S
SMILES
C1=CC=C2C(=C1)C(=CS2)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKey
PIZRWAZBFNMVMW-UHFFFAOYSA-N
Compound name
3-nitro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

31
Patents

179.0041 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.011376 131.8
[M+Na]+ 201.993318 141.7
[M-H]- 177.996824 137.6
[M+NH4]+ 197.037923 154.6
[M+K]+ 217.967258 134.8
[M+H-H2O]+ 162.001360 131.3
[M+HCOO]- 224.002301 154.7
[M+CH3COO]- 238.017951 172.0
[M+Na-2H]- 199.978766 139.4
[M]+ 179.00355142 133.5
[M]- 179.00464858 133.5
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