CID 44787

Heptanethiol, 7-amino-

Structural Information

Molecular Formula
C7H17NS
SMILES
C(CCCN)CCCS
InChI
InChI=1S/C7H17NS/c8-6-4-2-1-3-5-7-9/h9H,1-8H2
InChIKey
VFZBISABHRHOEL-UHFFFAOYSA-N
Compound name
7-aminoheptane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

147.10817 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.115446 132.8
[M+Na]+ 170.097388 138.8
[M-H]- 146.100894 132.4
[M+NH4]+ 165.141993 154.3
[M+K]+ 186.071328 136.7
[M+H-H2O]+ 130.105430 127.4
[M+HCOO]- 192.106371 151.0
[M+CH3COO]- 206.122021 178.3
[M+Na-2H]- 168.082836 134.9
[M]+ 147.10762142 134.6
[M]- 147.10871858 134.6
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