CID 130787364

2,7-dimethyl-1-benzothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C11H10OS
SMILES
CC1=C2C(=CC=C1)C(=C(S2)C)C=O
InChI
InChI=1S/C11H10OS/c1-7-4-3-5-9-10(6-12)8(2)13-11(7)9/h3-6H,1-2H3
InChIKey
BEFBRFYMFSYSLV-UHFFFAOYSA-N
Compound name
2,7-dimethyl-1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

190.04524 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05252 136.7
[M+Na]+ 213.03446 149.3
[M-H]- 189.03796 143.0
[M+NH4]+ 208.07906 161.0
[M+K]+ 229.00840 145.3
[M+H-H2O]+ 173.04250 132.3
[M+HCOO]- 235.04344 158.1
[M+CH3COO]- 249.05909 182.9
[M+Na-2H]- 211.01991 140.4
[M]+ 190.04469 142.8
[M]- 190.04579 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe