CID 123197

4-methoxybenzyl isothiocyanate

Structural Information

Molecular Formula
C9H9NOS
SMILES
COC1=CC=C(C=C1)CN=C=S
InChI
InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChIKey
IMFQYAJJXFXVMM-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

526
Patents

179.04048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 134.9
[M+Na]+ 202.02970 143.7
[M-H]- 178.03320 140.4
[M+NH4]+ 197.07430 156.2
[M+K]+ 218.00364 140.8
[M+H-H2O]+ 162.03774 128.7
[M+HCOO]- 224.03868 157.3
[M+CH3COO]- 238.05433 183.3
[M+Na-2H]- 200.01515 139.9
[M]+ 179.03993 138.4
[M]- 179.04103 138.4
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