CID 137053

P-vinylphenyl isothiocyanate

Structural Information

Molecular Formula
C9H7NS
SMILES
C=CC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H7NS/c1-2-8-3-5-9(6-4-8)10-7-11/h2-6H,1H2
InChIKey
VLYLPZIBVLBOLH-UHFFFAOYSA-N
Compound name
1-ethenyl-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

161.02992 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.03720 133.4
[M+Na]+ 184.01914 146.6
[M+NH4]+ 179.06374 143.0
[M+K]+ 199.99308 136.4
[M-H]- 160.02264 137.2
[M+Na-2H]- 182.00459 141.0
[M]+ 161.02937 136.8
[M]- 161.03047 136.8
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