CID 2795376

Isothiocyanatocycloheptane

Structural Information

Molecular Formula
C8H13NS
SMILES
C1CCCC(CC1)N=C=S
InChI
InChI=1S/C8H13NS/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
InChIKey
ZGNJAJWMDQTLQC-UHFFFAOYSA-N
Compound name
isothiocyanatocycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

155.07687 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.084146 131.1
[M+Na]+ 178.066088 133.6
[M-H]- 154.069594 136.0
[M+NH4]+ 173.110693 150.9
[M+K]+ 194.040028 136.1
[M+H-H2O]+ 138.074130 125.5
[M+HCOO]- 200.075071 148.1
[M+CH3COO]- 214.090721 180.4
[M+Na-2H]- 176.051536 133.5
[M]+ 155.07632142 124.8
[M]- 155.07741858 124.8
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