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

68
Patents

171.10817 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11545 140.0
[M+Na]+ 194.09739 145.7
[M-H]- 170.10089 141.6
[M+NH4]+ 189.14199 161.4
[M+K]+ 210.07133 144.2
[M+H-H2O]+ 154.10543 134.4
[M+HCOO]- 216.10637 158.1
[M+CH3COO]- 230.12202 186.8
[M+Na-2H]- 192.08284 140.4
[M]+ 171.10762 142.8
[M]- 171.10872 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