CID 2346

Benzyl isothiocyanate

Structural Information

Molecular Formula
C8H7NS
SMILES
C1=CC=C(C=C1)CN=C=S
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
MDKCFLQDBWCQCV-UHFFFAOYSA-N
Compound name
isothiocyanatomethylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

418
References

5115
Patents

149.02992 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 129.4
[M+Na]+ 172.01914 142.4
[M+NH4]+ 167.06374 139.5
[M+K]+ 187.99308 132.4
[M-H]- 148.02264 133.4
[M+Na-2H]- 170.00459 137.6
[M]+ 149.02937 132.9
[M]- 149.03047 132.9
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