CID 1415671

4-(chloromethyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H5ClOS
SMILES
C1=C(SC=C1CCl)C=O
InChI
InChI=1S/C6H5ClOS/c7-2-5-1-6(3-8)9-4-5/h1,3-4H,2H2
InChIKey
RXGWEJJMCNQFAB-UHFFFAOYSA-N
Compound name
4-(chloromethyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.97496 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 128.7
[M+Na]+ 182.96418 139.6
[M-H]- 158.96768 133.3
[M+NH4]+ 178.00878 153.1
[M+K]+ 198.93812 135.9
[M+H-H2O]+ 142.97222 125.0
[M+HCOO]- 204.97316 145.4
[M+CH3COO]- 218.98881 172.5
[M+Na-2H]- 180.94963 131.3
[M]+ 159.97441 133.3
[M]- 159.97551 133.3
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