CID 519918

22053-74-3

Structural Information

Molecular Formula
C10H8OS
SMILES
CC1=C(SC2=CC=CC=C12)C=O
InChI
InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKey
DRZGHNXLEQHVHB-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

344
Patents

176.02959 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe