CID 7363

Furfuryl mercaptan

Structural Information

Molecular Formula
C5H6OS
SMILES
C1=COC(=C1)CS
InChI
InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChIKey
ZFFTZDQKIXPDAF-UHFFFAOYSA-N
Compound name
furan-2-ylmethanethiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

43
References

5118
Patents

114.01394 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.02122 117.8
[M+Na]+ 137.00316 127.6
[M-H]- 113.00666 123.0
[M+NH4]+ 132.04776 141.9
[M+K]+ 152.97710 127.7
[M+H-H2O]+ 97.011200 113.5
[M+HCOO]- 159.01214 138.7
[M+CH3COO]- 173.02779 165.3
[M+Na-2H]- 134.98861 123.2
[M]+ 114.01339 121.3
[M]- 114.01449 121.3
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