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

154
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 164.9
[M+Na]+ 278.19129 168.7
[M-H]- 254.19479 165.1
[M+NH4]+ 273.23589 183.1
[M+K]+ 294.16523 164.6
[M+H-H2O]+ 238.19933 157.9
[M+HCOO]- 300.20027 183.2
[M+CH3COO]- 314.21592 203.4
[M+Na-2H]- 276.17674 164.7
[M]+ 255.20152 171.2
[M]- 255.20262 171.2
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

patents stripe