CID 102208

4-isothiocyanatophenol

Structural Information

Molecular Formula
C7H5NOS
SMILES
C1=CC(=CC=C1N=C=S)O
InChI
InChI=1S/C7H5NOS/c9-7-3-1-6(2-4-7)8-5-10/h1-4,9H
InChIKey
HIPHYBWWZWRZOV-UHFFFAOYSA-N
Compound name
4-isothiocyanatophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

115
Patents

151.00919 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.01647 126.3
[M+Na]+ 173.99841 135.5
[M-H]- 150.00191 130.8
[M+NH4]+ 169.04301 148.0
[M+K]+ 189.97235 132.2
[M+H-H2O]+ 134.00645 120.9
[M+HCOO]- 196.00739 147.8
[M+CH3COO]- 210.02304 174.6
[M+Na-2H]- 171.98386 131.9
[M]+ 151.00864 127.2
[M]- 151.00974 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