CID 138043

3751-76-6

Structural Information

Molecular Formula
C10H8OS
SMILES
CC1=C2C(=CC=C1)C=C(S2)C=O
InChI
InChI=1S/C10H8OS/c1-7-3-2-4-8-5-9(6-11)12-10(7)8/h2-6H,1H3
InChIKey
MLLVSGDRQOXPNS-UHFFFAOYSA-N
Compound name
7-methyl-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

No literature data available for this compound.

Patent stripe

patents stripe