CID 13367

Allyl mercaptan

Structural Information

Molecular Formula
C3H6S
SMILES
C=CCS
InChI
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
InChIKey
ULIKDJVNUXNQHS-UHFFFAOYSA-N
Compound name
prop-2-ene-1-thiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

61896
Patents

74.01902 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 75.026296 109.1
[M+Na]+ 97.008238 118.0
[M-H]- 73.011744 110.3
[M+NH4]+ 92.052843 134.1
[M+K]+ 112.98218 117.2
[M+H-H2O]+ 57.016280 105.3
[M+HCOO]- 119.01722 128.5
[M+CH3COO]- 133.03287 161.4
[M+Na-2H]- 94.993686 114.1
[M]+ 74.018471 110.6
[M]- 74.019569 110.6
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