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 144.0
[M+Na]+ 228.08173 152.5
[M-H]- 204.08523 149.4
[M+NH4]+ 223.12633 164.6
[M+K]+ 244.05567 148.4
[M+H-H2O]+ 188.08977 137.7
[M+HCOO]- 250.09071 165.1
[M+CH3COO]- 264.10636 191.5
[M+Na-2H]- 226.06718 146.8
[M]+ 205.09196 147.5
[M]- 205.09306 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