CID 521873

(5-methylfuran-2-yl)methanethiol

Structural Information

Molecular Formula
C6H8OS
SMILES
CC1=CC=C(O1)CS
InChI
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
InChIKey
MGLMZOFGBDYNMH-UHFFFAOYSA-N
Compound name
(5-methylfuran-2-yl)methanethiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

169
Patents

128.02959 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.03687 123.5
[M+Na]+ 151.01881 135.8
[M+NH4]+ 146.06341 133.6
[M+K]+ 166.99275 129.6
[M-H]- 127.02231 127.2
[M+Na-2H]- 149.00426 128.9
[M]+ 128.02904 126.9
[M]- 128.03014 126.9
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