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

111
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 139.6
[M+Na]+ 194.09739 145.5
[M-H]- 170.10089 141.0
[M+NH4]+ 189.14199 161.0
[M+K]+ 210.07133 143.6
[M+H-H2O]+ 154.10543 133.8
[M+HCOO]- 216.10637 158.6
[M+CH3COO]- 230.12202 186.0
[M+Na-2H]- 192.08284 141.1
[M]+ 171.10762 143.0
[M]- 171.10872 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