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

40
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 130.1
[M+Na]+ 184.01914 139.3
[M-H]- 160.02264 135.7
[M+NH4]+ 179.06374 152.1
[M+K]+ 199.99308 135.4
[M+H-H2O]+ 144.02718 124.3
[M+HCOO]- 206.02812 152.4
[M+CH3COO]- 220.04377 180.4
[M+Na-2H]- 182.00459 135.0
[M]+ 161.02937 131.5
[M]- 161.03047 131.5
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