CID 87134

3-chloropropanethiol

Structural Information

Molecular Formula
C3H7ClS
SMILES
C(CS)CCl
InChI
InChI=1S/C3H7ClS/c4-2-1-3-5/h5H,1-3H2
InChIKey
TZCFWOHAWRIQGF-UHFFFAOYSA-N
Compound name
3-chloropropane-1-thiol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1302
Patents

109.9957 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.00298 115.7
[M+Na]+ 132.98492 124.9
[M-H]- 108.98842 116.8
[M+NH4]+ 128.02952 140.2
[M+K]+ 148.95886 122.7
[M+H-H2O]+ 92.992960 112.8
[M+HCOO]- 154.99390 130.4
[M+CH3COO]- 169.00955 166.3
[M+Na-2H]- 130.97037 120.3
[M]+ 109.99515 119.5
[M]- 109.99625 119.5
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