CID 74531

2,3,5-trimethylthiophene

Structural Information

Molecular Formula
C7H10S
SMILES
CC1=CC(=C(S1)C)C
InChI
InChI=1S/C7H10S/c1-5-4-6(2)8-7(5)3/h4H,1-3H3
InChIKey
QKZJQIHBRCFDGQ-UHFFFAOYSA-N
Compound name
2,3,5-trimethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

852
Patents

126.05032 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.057596 122.3
[M+Na]+ 149.039538 132.9
[M-H]- 125.043044 127.3
[M+NH4]+ 144.084143 147.8
[M+K]+ 165.013478 131.1
[M+H-H2O]+ 109.047580 118.2
[M+HCOO]- 171.048521 143.0
[M+CH3COO]- 185.064171 171.7
[M+Na-2H]- 147.024986 124.5
[M]+ 126.04977142 125.4
[M]- 126.05086858 125.4
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