CID 78152

Heptyl isothiocyanate

Structural Information

Molecular Formula
C8H15NS
SMILES
CCCCCCCN=C=S
InChI
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChIKey
LIPUQNPCPLDDBO-UHFFFAOYSA-N
Compound name
1-isothiocyanatoheptane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

258
Patents

157.09251 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.09979 134.3
[M+Na]+ 180.08173 141.0
[M-H]- 156.08523 135.9
[M+NH4]+ 175.12633 156.4
[M+K]+ 196.05567 138.9
[M+H-H2O]+ 140.08977 128.8
[M+HCOO]- 202.09071 154.8
[M+CH3COO]- 216.10636 182.2
[M+Na-2H]- 178.06718 137.5
[M]+ 157.09196 138.0
[M]- 157.09306 138.0
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