CID 139409

4-methylphenethyl isothiocyanate

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CC=C(C=C1)CCN=C=S
InChI
InChI=1S/C10H11NS/c1-9-2-4-10(5-3-9)6-7-11-8-12/h2-5H,6-7H2,1H3
InChIKey
GLZKGBMKYHSHAI-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatoethyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

177.06122 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 135.6
[M+Na]+ 200.050438 144.1
[M-H]- 176.053944 141.0
[M+NH4]+ 195.095043 157.1
[M+K]+ 216.024378 140.5
[M+H-H2O]+ 160.058480 129.5
[M+HCOO]- 222.059421 157.4
[M+CH3COO]- 236.075071 184.4
[M+Na-2H]- 198.035886 140.1
[M]+ 177.06067142 138.1
[M]- 177.06176858 138.1
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