CID 160611

4-hydroxybenzyl isothiocyanate

Structural Information

Molecular Formula
C8H7NOS
SMILES
C1=CC(=CC=C1CN=C=S)O
InChI
InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
InChIKey
ATKWJXUJUNLTFU-UHFFFAOYSA-N
Compound name
4-(isothiocyanatomethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

519
Patents

165.02484 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 130.8
[M+Na]+ 188.014058 139.6
[M-H]- 164.017564 135.0
[M+NH4]+ 183.058663 151.9
[M+K]+ 203.987998 136.0
[M+H-H2O]+ 148.022100 125.1
[M+HCOO]- 210.023041 152.0
[M+CH3COO]- 224.038691 177.6
[M+Na-2H]- 185.999506 135.8
[M]+ 165.02429142 132.1
[M]- 165.02538858 132.1
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