CID 83307

13287-76-8

Structural Information

Molecular Formula
C8H9NO3S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SCCO
InChI
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKey
RVYZERYSWJUUJY-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

16
Patents

199.03032 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 136.9
[M+Na]+ 222.01954 149.2
[M+NH4]+ 217.06414 145.4
[M+K]+ 237.99348 144.0
[M-H]- 198.02304 139.9
[M+Na-2H]- 220.00499 142.7
[M]+ 199.02977 139.8
[M]- 199.03087 139.8
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