CID 73771

2-propylthiophene

Structural Information

Molecular Formula
C7H10S
SMILES
CCCC1=CC=CS1
InChI
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
InChIKey
BTXIJTYYMLCUHI-UHFFFAOYSA-N
Compound name
2-propylthiophene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

5436
Patents

126.05032 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05760 124.2
[M+Na]+ 149.03954 133.0
[M-H]- 125.04304 128.4
[M+NH4]+ 144.08414 149.0
[M+K]+ 165.01348 131.3
[M+H-H2O]+ 109.04758 119.4
[M+HCOO]- 171.04852 144.9
[M+CH3COO]- 185.06417 169.6
[M+Na-2H]- 147.02499 127.5
[M]+ 126.04977 126.5
[M]- 126.05087 126.5
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