CID 137832

3-methoxyphenyl isothiocyanate

Structural Information

Molecular Formula
C8H7NOS
SMILES
COC1=CC=CC(=C1)N=C=S
InChI
InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
InChIKey
WHBYCPUKGYEYFU-UHFFFAOYSA-N
Compound name
1-isothiocyanato-3-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

461
Patents

165.02484 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 132.8
[M+Na]+ 188.01406 145.7
[M+NH4]+ 183.05866 142.3
[M+K]+ 203.98800 136.4
[M-H]- 164.01756 136.3
[M+Na-2H]- 185.99951 140.3
[M]+ 165.02429 136.1
[M]- 165.02539 136.1
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