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
6
Annotation Hits

0
References

146
Patents

128.02959 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.036866 121.8
[M+Na]+ 151.018808 132.0
[M-H]- 127.022314 127.2
[M+NH4]+ 146.063413 145.6
[M+K]+ 166.992748 131.8
[M+H-H2O]+ 111.026850 117.6
[M+HCOO]- 173.027791 142.3
[M+CH3COO]- 187.043441 169.4
[M+Na-2H]- 149.004256 126.0
[M]+ 128.02904142 126.0
[M]- 128.03013858 126.0
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