CID 137861

Tetradecyl isothiocyanate

Structural Information

Molecular Formula
C15H29NS
SMILES
CCCCCCCCCCCCCCN=C=S
InChI
InChI=1S/C15H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3
InChIKey
PMVOXLZEOLARED-UHFFFAOYSA-N
Compound name
1-isothiocyanatotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

255.20207 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.20935 166.8
[M+Na]+ 278.19129 175.3
[M+NH4]+ 273.23589 174.3
[M+K]+ 294.16523 164.1
[M-H]- 254.19479 167.6
[M+Na-2H]- 276.17674 168.8
[M]+ 255.20152 168.5
[M]- 255.20262 168.5
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