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

115
Patents

171.10817 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.115446 139.6
[M+Na]+ 194.097388 145.5
[M-H]- 170.100894 141.0
[M+NH4]+ 189.141993 161.0
[M+K]+ 210.071328 143.6
[M+H-H2O]+ 154.105430 133.8
[M+HCOO]- 216.106371 158.6
[M+CH3COO]- 230.122021 186.0
[M+Na-2H]- 192.082836 141.1
[M]+ 171.10762142 143.0
[M]- 171.10871858 143.0
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