CID 11126

2-methylthiophene

Structural Information

Molecular Formula
C5H6S
SMILES
CC1=CC=CS1
InChI
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
InChIKey
XQQBUAPQHNYYRS-UHFFFAOYSA-N
Compound name
2-methylthiophene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

30
References

42434
Patents

98.01902 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.026296 115.0
[M+Na]+ 121.00824 124.7
[M-H]- 97.011744 119.6
[M+NH4]+ 116.05284 141.0
[M+K]+ 136.98218 123.5
[M+H-H2O]+ 81.016280 110.7
[M+HCOO]- 143.01722 136.4
[M+CH3COO]- 157.03287 163.6
[M+Na-2H]- 118.99369 119.4
[M]+ 98.018471 116.6
[M]- 98.019569 116.6
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