CID 259505

Nsc89478

Structural Information

Molecular Formula
C13H13NOS
SMILES
C1=CC=C(C=C1)NCC2=C(C=CC(=C2)S)O
InChI
InChI=1S/C13H13NOS/c15-13-7-6-12(16)8-10(13)9-14-11-4-2-1-3-5-11/h1-8,14-16H,9H2
InChIKey
YRVDWEZZOGGHRU-UHFFFAOYSA-N
Compound name
2-(anilinomethyl)-4-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.0718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07908 148.3
[M+Na]+ 254.06102 156.3
[M-H]- 230.06452 154.2
[M+NH4]+ 249.10562 166.1
[M+K]+ 270.03496 151.1
[M+H-H2O]+ 214.06906 141.5
[M+HCOO]- 276.07000 167.7
[M+CH3COO]- 290.08565 189.4
[M+Na-2H]- 252.04647 152.6
[M]+ 231.07125 148.9
[M]- 231.07235 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.