CID 18341554

32969-19-0

Structural Information

Molecular Formula
C10H8OS
SMILES
CC1=CC2=C(C=C1)SC=C2C=O
InChI
InChI=1S/C10H8OS/c1-7-2-3-10-9(4-7)8(5-11)6-12-10/h2-6H,1H3
InChIKey
CICXVKAEDHCPKJ-UHFFFAOYSA-N
Compound name
5-methyl-1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

176.02959 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.036866 132.7
[M+Na]+ 199.018808 144.9
[M-H]- 175.022314 138.9
[M+NH4]+ 194.063413 157.3
[M+K]+ 214.992748 141.2
[M+H-H2O]+ 159.026850 128.3
[M+HCOO]- 221.027791 154.5
[M+CH3COO]- 235.043441 148.5
[M+Na-2H]- 197.004256 137.6
[M]+ 176.02904142 138.1
[M]- 176.03013858 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