CID 2794770

5-methyl-1-benzothiophene-2-carbaldehyde

Structural Information

Molecular Formula
C10H8OS
SMILES
CC1=CC2=C(C=C1)SC(=C2)C=O
InChI
InChI=1S/C10H8OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-6H,1H3
InChIKey
SIHFZJLPKQUYAH-UHFFFAOYSA-N
Compound name
5-methyl-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

176.02959 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03687 132.7
[M+Na]+ 199.01881 144.9
[M-H]- 175.02231 138.9
[M+NH4]+ 194.06341 157.3
[M+K]+ 214.99275 141.2
[M+H-H2O]+ 159.02685 128.3
[M+HCOO]- 221.02779 154.5
[M+CH3COO]- 235.04344 148.5
[M+Na-2H]- 197.00426 137.6
[M]+ 176.02904 138.1
[M]- 176.03014 138.1
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