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]+ 206.099786 144.0
[M+Na]+ 228.081728 152.5
[M-H]- 204.085234 149.4
[M+NH4]+ 223.126333 164.6
[M+K]+ 244.055668 148.4
[M+H-H2O]+ 188.089770 137.7
[M+HCOO]- 250.090711 165.1
[M+CH3COO]- 264.106361 191.5
[M+Na-2H]- 226.067176 146.8
[M]+ 205.09196142 147.5
[M]- 205.09305858 147.5
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