CID 19409

4-methylbenzyl isothiocyanate

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC=C(C=C1)CN=C=S
InChI
InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKey
OAXIUBJXQISJEV-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

71
Patents

163.04558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 133.8
[M+Na]+ 186.03480 147.0
[M+NH4]+ 181.07940 143.7
[M+K]+ 202.00874 136.9
[M-H]- 162.03830 137.8
[M+Na-2H]- 184.02025 141.5
[M]+ 163.04503 137.3
[M]- 163.04613 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe