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

19
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 138.3
[M+Na]+ 222.01954 145.2
[M-H]- 198.02304 140.9
[M+NH4]+ 217.06414 156.5
[M+K]+ 237.99348 138.1
[M+H-H2O]+ 182.02758 137.0
[M+HCOO]- 244.02852 157.7
[M+CH3COO]- 258.04417 173.9
[M+Na-2H]- 220.00499 143.7
[M]+ 199.02977 138.3
[M]- 199.03087 138.3
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