CID 820026

3-isothiocyanatophenol

Structural Information

Molecular Formula
C7H5NOS
SMILES
C1=CC(=CC(=C1)O)N=C=S
InChI
InChI=1S/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H
InChIKey
BWZDLMGVEVSNBI-UHFFFAOYSA-N
Compound name
3-isothiocyanatophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

151.00919 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.01647 128.5
[M+Na]+ 173.99841 141.0
[M+NH4]+ 169.04301 137.8
[M+K]+ 189.97235 132.3
[M-H]- 150.00191 131.5
[M+Na-2H]- 171.98386 135.7
[M]+ 151.00864 131.6
[M]- 151.00974 131.6
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