CID 12875261

3-(chloromethyl)-2,5-dimethylthiophene

Structural Information

Molecular Formula
C7H9ClS
SMILES
CC1=CC(=C(S1)C)CCl
InChI
InChI=1S/C7H9ClS/c1-5-3-7(4-8)6(2)9-5/h3H,4H2,1-2H3
InChIKey
KTESLEPUDPKBQS-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2,5-dimethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

160.01135 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01863 129.7
[M+Na]+ 183.00057 140.9
[M-H]- 159.00407 134.5
[M+NH4]+ 178.04517 154.6
[M+K]+ 198.97451 137.1
[M+H-H2O]+ 143.00861 126.2
[M+HCOO]- 205.00955 145.7
[M+CH3COO]- 219.02520 175.6
[M+Na-2H]- 180.98602 131.2
[M]+ 160.01080 134.3
[M]- 160.01190 134.3
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