CID 46698

P-dodecyloxyphenylisothiocyanate

Structural Information

Molecular Formula
C19H29NOS
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C19H29NOS/c1-2-3-4-5-6-7-8-9-10-11-16-21-19-14-12-18(13-15-19)20-17-22/h12-15H,2-11,16H2,1H3
InChIKey
BZGDMMAQJCFOTC-UHFFFAOYSA-N
Compound name
1-dodecoxy-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.197 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20428 179.1
[M+Na]+ 342.18622 183.5
[M-H]- 318.18972 182.6
[M+NH4]+ 337.23082 194.6
[M+K]+ 358.16016 178.1
[M+H-H2O]+ 302.19426 170.8
[M+HCOO]- 364.19520 198.1
[M+CH3COO]- 378.21085 213.4
[M+Na-2H]- 340.17167 179.0
[M]+ 319.19645 186.2
[M]- 319.19755 186.2
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

No patent data available for this compound.