CID 7020482

4-n-butyl-2-methylphenyl isothiocyanate

Structural Information

Molecular Formula
C12H15NS
SMILES
CCCCC1=CC(=C(C=C1)N=C=S)C
InChI
InChI=1S/C12H15NS/c1-3-4-5-11-6-7-12(13-9-14)10(2)8-11/h6-8H,3-5H2,1-2H3
InChIKey
BJMLHJJEHDPCKW-UHFFFAOYSA-N
Compound name
4-butyl-1-isothiocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

205.09251 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09979 147.0
[M+Na]+ 228.08173 159.9
[M+NH4]+ 223.12633 156.4
[M+K]+ 244.05567 149.4
[M-H]- 204.08523 151.0
[M+Na-2H]- 226.06718 153.8
[M]+ 205.09196 150.5
[M]- 205.09306 150.5
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