CID 559083

5-methyl-2,3-dihydrothiophene

Structural Information

Molecular Formula
C5H8S
SMILES
CC1=CCCS1
InChI
InChI=1S/C5H8S/c1-5-3-2-4-6-5/h3H,2,4H2,1H3
InChIKey
KBUVXRDFMQNIPD-UHFFFAOYSA-N
Compound name
5-methyl-2,3-dihydrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

292
Patents

100.03467 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.041946 117.1
[M+Na]+ 123.023888 125.7
[M-H]- 99.027394 121.3
[M+NH4]+ 118.068493 142.9
[M+K]+ 138.997828 124.7
[M+H-H2O]+ 83.031930 112.7
[M+HCOO]- 145.032871 137.0
[M+CH3COO]- 159.048521 163.9
[M+Na-2H]- 121.009336 120.4
[M]+ 100.03412142 117.2
[M]- 100.03521858 117.2
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