CID 818121

14006-54-3

Structural Information

Molecular Formula
C9H5ClOS
SMILES
C1=CC=C2C(=C1)C(=C(S2)C=O)Cl
InChI
InChI=1S/C9H5ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-5H
InChIKey
UFTPKLPCVLXBQY-UHFFFAOYSA-N
Compound name
3-chloro-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

226
Patents

195.97496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.982236 135.5
[M+Na]+ 218.964178 148.8
[M-H]- 194.967684 141.6
[M+NH4]+ 214.008783 160.0
[M+K]+ 234.938118 143.5
[M+H-H2O]+ 178.972220 131.9
[M+HCOO]- 240.973161 152.9
[M+CH3COO]- 254.988811 151.1
[M+Na-2H]- 216.949626 140.2
[M]+ 195.97441142 142.3
[M]- 195.97550858 142.3
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