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

30
Patents

151.00919 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.016466 126.3
[M+Na]+ 173.998408 135.5
[M-H]- 150.001914 130.8
[M+NH4]+ 169.043013 148.0
[M+K]+ 189.972348 132.2
[M+H-H2O]+ 134.006450 120.9
[M+HCOO]- 196.007391 147.8
[M+CH3COO]- 210.023041 174.6
[M+Na-2H]- 171.983856 131.9
[M]+ 151.00864142 127.2
[M]- 151.00973858 127.2
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