CID 138233

Hexadecyl isothiocyanate

Structural Information

Molecular Formula
C17H33NS
SMILES
CCCCCCCCCCCCCCCCN=C=S
InChI
InChI=1S/C17H33NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
InChIKey
KLULJVSOVKADRQ-UHFFFAOYSA-N
Compound name
1-isothiocyanatohexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

283.23337 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.24065 173.5
[M+Na]+ 306.22259 176.4
[M-H]- 282.22609 173.3
[M+NH4]+ 301.26719 190.5
[M+K]+ 322.19653 171.8
[M+H-H2O]+ 266.23063 166.1
[M+HCOO]- 328.23157 191.1
[M+CH3COO]- 342.24722 209.3
[M+Na-2H]- 304.20804 172.3
[M]+ 283.23282 180.6
[M]- 283.23392 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe