CID 2759852

194086-70-9

Structural Information

Molecular Formula
C9H17NS
SMILES
CC(C)CCCC(C)N=C=S
InChI
InChI=1S/C9H17NS/c1-8(2)5-4-6-9(3)10-7-11/h8-9H,4-6H2,1-3H3
InChIKey
DIYVEJXQDMOGEL-UHFFFAOYSA-N
Compound name
2-isothiocyanato-6-methylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

171.10817 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.115446 140.0
[M+Na]+ 194.097388 145.7
[M-H]- 170.100894 141.6
[M+NH4]+ 189.141993 161.4
[M+K]+ 210.071328 144.2
[M+H-H2O]+ 154.105430 134.4
[M+HCOO]- 216.106371 158.1
[M+CH3COO]- 230.122021 186.8
[M+Na-2H]- 192.082836 140.4
[M]+ 171.10762142 142.8
[M]- 171.10871858 142.8
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