CID 2798771

16296-68-7

Structural Information

Molecular Formula
C9H5ClOS
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)C=O
InChI
InChI=1S/C9H5ClOS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-5H
InChIKey
JDEWSTAKAXZTOX-UHFFFAOYSA-N
Compound name
5-chloro-1-benzothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

195.97496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98224 135.5
[M+Na]+ 218.96418 148.8
[M-H]- 194.96768 141.6
[M+NH4]+ 214.00878 160.0
[M+K]+ 234.93812 143.5
[M+H-H2O]+ 178.97222 131.9
[M+HCOO]- 240.97316 152.9
[M+CH3COO]- 254.98881 151.1
[M+Na-2H]- 216.94963 140.2
[M]+ 195.97441 142.3
[M]- 195.97551 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

No literature data available for this compound.

Patent stripe

patents stripe