CID 53434940

4-isothiocyanato-3,5-dimethylphenol

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC1=CC(=CC(=C1N=C=S)C)O
InChI
InChI=1S/C9H9NOS/c1-6-3-8(11)4-7(2)9(6)10-5-12/h3-4,11H,1-2H3
InChIKey
CEUCLBRTBJPLGR-UHFFFAOYSA-N
Compound name
4-isothiocyanato-3,5-dimethylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.04048 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.2
[M+Na]+ 202.02970 144.2
[M-H]- 178.03320 139.0
[M+NH4]+ 197.07430 155.3
[M+K]+ 218.00364 140.4
[M+H-H2O]+ 162.03774 128.8
[M+HCOO]- 224.03868 154.9
[M+CH3COO]- 238.05433 183.0
[M+Na-2H]- 200.01515 137.4
[M]+ 179.03993 136.6
[M]- 179.04103 136.6
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