CID 16226768

3-(isothiocyanatomethyl)heptane

Structural Information

Molecular Formula
C9H17NS
SMILES
CCCCC(CC)CN=C=S
InChI
InChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3
InChIKey
ZYEYDQLSVHQXDC-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

171.10817 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11545 141.7
[M+Na]+ 194.09739 151.0
[M+NH4]+ 189.14199 150.1
[M+K]+ 210.07133 142.0
[M-H]- 170.10089 142.5
[M+Na-2H]- 192.08284 144.7
[M]+ 171.10762 143.5
[M]- 171.10872 143.5
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