CID 140853

2-heptyl isothiocyanate

Structural Information

Molecular Formula
C8H15NS
SMILES
CCCCCC(C)N=C=S
InChI
InChI=1S/C8H15NS/c1-3-4-5-6-8(2)9-7-10/h8H,3-6H2,1-2H3
InChIKey
UPTLUDLHIIYPNC-UHFFFAOYSA-N
Compound name
2-isothiocyanatoheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

157.09251 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.099786 135.1
[M+Na]+ 180.081728 141.5
[M-H]- 156.085234 136.7
[M+NH4]+ 175.126333 157.1
[M+K]+ 196.055668 139.8
[M+H-H2O]+ 140.089770 129.5
[M+HCOO]- 202.090711 154.5
[M+CH3COO]- 216.106361 183.0
[M+Na-2H]- 178.067176 137.1
[M]+ 157.09196142 138.1
[M]- 157.09305858 138.1
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